4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid

C38H46BrNO6 — CID 91411293

IUPAC4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CBr)ccc1C.COc1cc(CC2(C(=O)O)CCC(C#N)(c3ccc(OC)c(OC4CCCC4)c3)CC2)ccc1C
InChIInChI=1S/C29H35NO5.C9H11BrO/c1-20-8-9-21(16-25(20)34-3)18-28(27(31)32)12-14-29(19-30,15-13-28)22-10-11-24(33-2)26(17-22)35-23-6-4-5-7-23;1-7-3-4-8(6-10)5-9(7)11-2/h8-11,16-17,23H,4-7,12-15,18H2,1-3H3,(H,31,32);3-5H,6H2,1-2H3
InChIKeyWNVJXJOKYLCRFQ-UHFFFAOYSA-N
MW692.69 g/mol
LogP8.88
Rot. Bonds10

About 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid

4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 91411293) has the molecular formula C38H46BrNO6 and a molecular weight of 692.69 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID91411293
Molecular FormulaC38H46BrNO6
Molecular Weight692.69 g/mol
Exact Mass691.25
IUPAC Name4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CBr)ccc1C.COc1cc(CC2(C(=O)O)CCC(C#N)(c3ccc(OC)c(OC4CCCC4)c3)CC2)ccc1C
InChIInChI=1S/C29H35NO5.C9H11BrO/c1-20-8-9-21(16-25(20)34-3)18-28(27(31)32)12-14-29(19-30,15-13-28)22-10-11-24(33-2)26(17-22)35-23-6-4-5-7-23;1-7-3-4-8(6-10)5-9(7)11-2/h8-11,16-17,23H,4-7,12-15,18H2,1-3H3,(H,31,32);3-5H,6H2,1-2H3
InChIKeyWNVJXJOKYLCRFQ-UHFFFAOYSA-N
XLogP8.88
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine
CID 160531319
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile;pentanenitrile
CID 69463967

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid (CID 91411293) is 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid is COc1cc(CBr)ccc1C.COc1cc(CC2(C(=O)O)CCC(C#N)(c3ccc(OC)c(OC4CCCC4)c3)CC2)ccc1C.
What is the InChIKey of 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WNVJXJOKYLCRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5.C9H11BrO/c1-20-8-9-21(16-25(20)34-3)18-28(27(31)32)12-14-29(19-30,15-13-28)22-10-11-24(33-2)26(17-22)35-23-6-4-5-7-23;1-7-3-4-8(6-10)5-9(7)11-2/h8-11,16-17,23H,4-7,12-15,18H2,1-3H3,(H,31,32);3-5H,6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 692.69 g/mol, XLogP of 8.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91411293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).