4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol

C87H131BrCl2O17 — CID 167706276

IUPAC4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol
SMILESC.C#CCO.C=CC(=O)OCc1ccc(OC(=O)C2CCC(C3CCC(C)CC3)CC2)cc1.CC.CC.CC.CC.CC.CC1CCC(C2CCC(C(=O)O)CC2)CC1.O=C(CCCl)OCc1ccc(O)cc1.O=C(O)CCCl.OCC#Cc1ccc(O)cc1.OCc1ccc(O)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C24H32O4.C14H24O2.C10H11ClO3.C9H8O2.C7H8O2.C6H5BrO.C3H5ClO2.C3H4O.5C2H6.CH4/c1-3-23(25)27-16-18-6-14-22(15-7-18)28-24(26)21-12-10-20(11-13-21)19-8-4-17(2)5-9-19;1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16;11-6-5-10(13)14-7-8-1-3-9(12)4-2-8;10-7-1-2-8-3-5-9(11)6-4-8;8-5-6-1-3-7(9)4-2-6;7-5-1-3-6(8)4-2-5;4-2-1-3(5)6;1-2-3-4;5*1-2;/h3,6-7,14-15,17,19-21H,1,4-5,8-13,16H2,2H3;10-13H,2-9H2,1H3,(H,15,16);1-4,12H,5-7H2;3-6,10-11H,7H2;1-4,8-9H,5H2;1-4,8H;1-2H2,(H,5,6);1,4H,3H2;5*1-2H3;1H4
InChIKeyZDLZSINZHHQHRN-UHFFFAOYSA-N
MW1599.80 g/mol
LogP21.08
Rot. Bonds15

About 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol

4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol (PubChem CID 167706276) has the molecular formula C87H131BrCl2O17 and a molecular weight of 1599.80 g/mol. Its IUPAC name is 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol.

Molecular Properties

Compound Name4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol
PubChem CID167706276
Molecular FormulaC87H131BrCl2O17
Molecular Weight1599.80 g/mol
Exact Mass1596.79
IUPAC Name4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol
SMILESC.C#CCO.C=CC(=O)OCc1ccc(OC(=O)C2CCC(C3CCC(C)CC3)CC2)cc1.CC.CC.CC.CC.CC.CC1CCC(C2CCC(C(=O)O)CC2)CC1.O=C(CCCl)OCc1ccc(O)cc1.O=C(O)CCCl.OCC#Cc1ccc(O)cc1.OCc1ccc(O)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C24H32O4.C14H24O2.C10H11ClO3.C9H8O2.C7H8O2.C6H5BrO.C3H5ClO2.C3H4O.5C2H6.CH4/c1-3-23(25)27-16-18-6-14-22(15-7-18)28-24(26)21-12-10-20(11-13-21)19-8-4-17(2)5-9-19;1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16;11-6-5-10(13)14-7-8-1-3-9(12)4-2-8;10-7-1-2-8-3-5-9(11)6-4-8;8-5-6-1-3-7(9)4-2-6;7-5-1-3-6(8)4-2-5;4-2-1-3(5)6;1-2-3-4;5*1-2;/h3,6-7,14-15,17,19-21H,1,4-5,8-13,16H2,2H3;10-13H,2-9H2,1H3,(H,15,16);1-4,12H,5-7H2;3-6,10-11H,7H2;1-4,8-9H,5H2;1-4,8H;1-2H2,(H,5,6);1,4H,3H2;5*1-2H3;1H4
InChIKeyZDLZSINZHHQHRN-UHFFFAOYSA-N
XLogP21.08
TPSA295.11 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.80
LogP ≤ 521.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol with MolForge

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Related Compounds

[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 167706278
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
[4-(2-methylprop-2-enoyloxymethyl)phenyl] 4-[2-oxo-2-[4-(prop-2-enoyloxymethyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 58471421
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid
CID 144823163
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxycyclohexane-1-carboxylic acid
CID 131973747
cyclopentane;[4-[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]phenyl]methyl 2-methylprop-2-enoate;[4-(prop-2-enoyloxymethyl)phenyl] cyclopentanecarboxylate
CID 91610995
bis(4-hydroxyphenyl) cyclohexane-1,4-dicarboxylate;molecular hydrogen;(4-phenylmethoxyphenyl) acetate;(4-phenylmethoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 158230739
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433

Frequently Asked Questions

What is the IUPAC name of 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol?
The IUPAC name of 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol (CID 167706276) is 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol.
What is the SMILES notation for 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol?
The canonical SMILES for 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol is C.C#CCO.C=CC(=O)OCc1ccc(OC(=O)C2CCC(C3CCC(C)CC3)CC2)cc1.CC.CC.CC.CC.CC.CC1CCC(C2CCC(C(=O)O)CC2)CC1.O=C(CCCl)OCc1ccc(O)cc1.O=C(O)CCCl.OCC#Cc1ccc(O)cc1.OCc1ccc(O)cc1.Oc1ccc(Br)cc1.
What is the InChIKey of 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol?
The InChIKey is ZDLZSINZHHQHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4.C14H24O2.C10H11ClO3.C9H8O2.C7H8O2.C6H5BrO.C3H5ClO2.C3H4O.5C2H6.CH4/c1-3-23(25)27-16-18-6-14-22(15-7-18)28-24(26)21-12-10-20(11-13-21)19-8-4-17(2)5-9-19;1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16;11-6-5-10(13)14-7-8-1-3-9(12)4-2-8;10-7-1-2-8-3-5-9(11)6-4-8;8-5-6-1-3-7(9)4-2-6;7-5-1-3-6(8)4-2-5;4-2-1-3(5)6;1-2-3-4;5*1-2;/h3,6-7,14-15,17,19-21H,1,4-5,8-13,16H2,2H3;10-13H,2-9H2,1H3,(H,15,16);1-4,12H,5-7H2;3-6,10-11H,7H2;1-4,8-9H,5H2;1-4,8H;1-2H2,(H,5,6);1,4H,3H2;5*1-2H3;1H4.
What are the key properties of 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol?
4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol has a molecular weight of 1599.80 g/mol, XLogP of 21.08, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromophenol;3-chloropropanoic acid;ethane;4-(hydroxymethyl)phenol;(4-hydroxyphenyl)methyl 3-chloropropanoate;4-(3-hydroxyprop-1-ynyl)phenol;methane;4-(4-methylcyclohexyl)cyclohexane-1-carboxylic acid;[4-(prop-2-enoyloxymethyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;prop-2-yn-1-ol is sourced from PubChem (CID 167706276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).