2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid

C35H40BrClO14 — CID 159684787

IUPAC2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid
SMILESC=CC(=O)Cl.C=CC(=O)OCCOc1ccc(C(=O)O)cc1.CCOC(=O)c1ccc(O)cc1.O=C(O)c1ccc(OCCO)cc1.OCCBr
InChIInChI=1S/C12H12O5.C9H10O4.C9H10O3.C3H3ClO.C2H5BrO/c1-2-11(13)17-8-7-16-10-5-3-9(4-6-10)12(14)15;10-5-6-13-8-3-1-7(2-4-8)9(11)12;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-3(4)5;3-1-2-4/h2-6H,1,7-8H2,(H,14,15);1-4,10H,5-6H2,(H,11,12);3-6,10H,2H2,1H3;2H,1H2;4H,1-2H2
InChIKeyMVQOAUCNPLHRGO-UHFFFAOYSA-N
MW800.05 g/mol
LogP5.13
Rot. Bonds14

About 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid

2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid (PubChem CID 159684787) has the molecular formula C35H40BrClO14 and a molecular weight of 800.05 g/mol. Its IUPAC name is 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid
PubChem CID159684787
Molecular FormulaC35H40BrClO14
Molecular Weight800.05 g/mol
Exact Mass798.13
IUPAC Name2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid
SMILESC=CC(=O)Cl.C=CC(=O)OCCOc1ccc(C(=O)O)cc1.CCOC(=O)c1ccc(O)cc1.O=C(O)c1ccc(OCCO)cc1.OCCBr
InChIInChI=1S/C12H12O5.C9H10O4.C9H10O3.C3H3ClO.C2H5BrO/c1-2-11(13)17-8-7-16-10-5-3-9(4-6-10)12(14)15;10-5-6-13-8-3-1-7(2-4-8)9(11)12;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-3(4)5;3-1-2-4/h2-6H,1,7-8H2,(H,14,15);1-4,10H,5-6H2,(H,11,12);3-6,10H,2H2,1H3;2H,1H2;4H,1-2H2
InChIKeyMVQOAUCNPLHRGO-UHFFFAOYSA-N
XLogP5.13
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.05
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[(E)-2-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 168764604
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid?
The IUPAC name of 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid (CID 159684787) is 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid.
What is the SMILES notation for 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid?
The canonical SMILES for 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid is C=CC(=O)Cl.C=CC(=O)OCCOc1ccc(C(=O)O)cc1.CCOC(=O)c1ccc(O)cc1.O=C(O)c1ccc(OCCO)cc1.OCCBr.
What is the InChIKey of 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid?
The InChIKey is MVQOAUCNPLHRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5.C9H10O4.C9H10O3.C3H3ClO.C2H5BrO/c1-2-11(13)17-8-7-16-10-5-3-9(4-6-10)12(14)15;10-5-6-13-8-3-1-7(2-4-8)9(11)12;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-3(4)5;3-1-2-4/h2-6H,1,7-8H2,(H,14,15);1-4,10H,5-6H2,(H,11,12);3-6,10H,2H2,1H3;2H,1H2;4H,1-2H2.
What are the key properties of 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid?
2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid has a molecular weight of 800.05 g/mol, XLogP of 5.13, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;ethyl 4-hydroxybenzoate;4-(2-hydroxyethoxy)benzoic acid;prop-2-enoyl chloride;4-(2-prop-2-enoyloxyethoxy)benzoic acid is sourced from PubChem (CID 159684787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).