(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate

C23H25BrO3 — CID 67822196

IUPAC(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate
SMILESCOC/C=C/C1CCC(c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C23H25BrO3/c1-26-16-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(25)27-22-14-12-21(24)13-15-22/h2-3,8-15,17-18H,4-7,16H2,1H3/b3-2+
InChIKeyMIPAEXRBDCQIHN-NSCUHMNNSA-N
MW429.35 g/mol
LogP6.14
Rot. Bonds6

About (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate

(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate (PubChem CID 67822196) has the molecular formula C23H25BrO3 and a molecular weight of 429.35 g/mol. Its IUPAC name is (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate
PubChem CID67822196
Molecular FormulaC23H25BrO3
Molecular Weight429.35 g/mol
Exact Mass428.10
IUPAC Name(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate
SMILESCOC/C=C/C1CCC(c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C23H25BrO3/c1-26-16-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(25)27-22-14-12-21(24)13-15-22/h2-3,8-15,17-18H,4-7,16H2,1H3/b3-2+
InChIKeyMIPAEXRBDCQIHN-NSCUHMNNSA-N
XLogP6.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzene
CID 19097942
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
1-ethyl-4-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54492468
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
4-[4-[4-(4-bromophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844151
3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 56635800
(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 19097940
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334645

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate?
The IUPAC name of (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate (CID 67822196) is (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate.
What is the SMILES notation for (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate?
The canonical SMILES for (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate is COC/C=C/C1CCC(c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate?
The InChIKey is MIPAEXRBDCQIHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H25BrO3/c1-26-16-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(25)27-22-14-12-21(24)13-15-22/h2-3,8-15,17-18H,4-7,16H2,1H3/b3-2+.
What are the key properties of (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate?
(4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate has a molecular weight of 429.35 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzoate is sourced from PubChem (CID 67822196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).