[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate

C34H30Br2O4 — CID 4668340

IUPAC[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)c(Br)c5)cc4)CCCCC3)cc2)cc1Br
InChIInChI=1S/C34H30Br2O4/c1-22-6-8-24(20-30(22)35)32(37)39-28-14-10-26(11-15-28)34(18-4-3-5-19-34)27-12-16-29(17-13-27)40-33(38)25-9-7-23(2)31(36)21-25/h6-17,20-21H,3-5,18-19H2,1-2H3
InChIKeyIQBOCMDPYXXOAP-UHFFFAOYSA-N
MW662.42 g/mol
LogP9.52
Rot. Bonds6

About [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate

[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate (PubChem CID 4668340) has the molecular formula C34H30Br2O4 and a molecular weight of 662.42 g/mol. Its IUPAC name is [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
PubChem CID4668340
Molecular FormulaC34H30Br2O4
Molecular Weight662.42 g/mol
Exact Mass660.05
IUPAC Name[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)c(Br)c5)cc4)CCCCC3)cc2)cc1Br
InChIInChI=1S/C34H30Br2O4/c1-22-6-8-24(20-30(22)35)32(37)39-28-14-10-26(11-15-28)34(18-4-3-5-19-34)27-12-16-29(17-13-27)40-33(38)25-9-7-23(2)31(36)21-25/h6-17,20-21H,3-5,18-19H2,1-2H3
InChIKeyIQBOCMDPYXXOAP-UHFFFAOYSA-N
XLogP9.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.42
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
[4-[1-[4-(2,4-dihydroxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 2,4-dihydroxybenzoate
CID 10602531
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate
CID 139323289

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate?
The IUPAC name of [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate (CID 4668340) is [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate.
What is the SMILES notation for [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate?
The canonical SMILES for [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)c(Br)c5)cc4)CCCCC3)cc2)cc1Br.
What is the InChIKey of [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate?
The InChIKey is IQBOCMDPYXXOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Br2O4/c1-22-6-8-24(20-30(22)35)32(37)39-28-14-10-26(11-15-28)34(18-4-3-5-19-34)27-12-16-29(17-13-27)40-33(38)25-9-7-23(2)31(36)21-25/h6-17,20-21H,3-5,18-19H2,1-2H3.
What are the key properties of [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate?
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate has a molecular weight of 662.42 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate is sourced from PubChem (CID 4668340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).