5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate

C24H25BrNO4- — CID 23298804

IUPAC5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOc1ccc(C2(C#N)CC(C3(C(=O)[O-])C=CC=C(Br)C3)C2)cc1OC1CCCC1
InChIInChI=1S/C24H26BrNO4/c1-29-20-9-8-16(11-21(20)30-19-6-2-3-7-19)23(15-26)12-17(13-23)24(22(27)28)10-4-5-18(25)14-24/h4-5,8-11,17,19H,2-3,6-7,12-14H2,1H3,(H,27,28)/p-1
InChIKeyLFECSQMVKDLTHI-UHFFFAOYSA-M
MW471.37 g/mol
LogP4.16
Rot. Bonds6

About 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate

5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 23298804) has the molecular formula C24H25BrNO4- and a molecular weight of 471.37 g/mol. Its IUPAC name is 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID23298804
Molecular FormulaC24H25BrNO4-
Molecular Weight471.37 g/mol
Exact Mass470.10
IUPAC Name5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOc1ccc(C2(C#N)CC(C3(C(=O)[O-])C=CC=C(Br)C3)C2)cc1OC1CCCC1
InChIInChI=1S/C24H26BrNO4/c1-29-20-9-8-16(11-21(20)30-19-6-2-3-7-19)23(15-26)12-17(13-23)24(22(27)28)10-4-5-18(25)14-24/h4-5,8-11,17,19H,2-3,6-7,12-14H2,1H3,(H,27,28)/p-1
InChIKeyLFECSQMVKDLTHI-UHFFFAOYSA-M
XLogP4.16
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate (CID 23298804) is 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate is COc1ccc(C2(C#N)CC(C3(C(=O)[O-])C=CC=C(Br)C3)C2)cc1OC1CCCC1.
What is the InChIKey of 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LFECSQMVKDLTHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26BrNO4/c1-29-20-9-8-16(11-21(20)30-19-6-2-3-7-19)23(15-26)12-17(13-23)24(22(27)28)10-4-5-18(25)14-24/h4-5,8-11,17,19H,2-3,6-7,12-14H2,1H3,(H,27,28)/p-1.
What are the key properties of 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate?
5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 471.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 23298804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).