(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C31H39NO4 — CID 126697820

IUPAC(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C2CCC(CC3(C(=O)Nc4cccc(/C=C/C(=O)O)c4)CCCCC3)CC2)cc1C
InChIInChI=1S/C31H39NO4/c1-22-19-26(14-15-28(22)36-2)25-12-9-24(10-13-25)21-31(17-4-3-5-18-31)30(35)32-27-8-6-7-23(20-27)11-16-29(33)34/h6-8,11,14-16,19-20,24-25H,3-5,9-10,12-13,17-18,21H2,1-2H3,(H,32,35)(H,33,34)/b16-11+
InChIKeyFRCOJCRWSRZXRV-LFIBNONCSA-N
MW489.66 g/mol
LogP7.35
Rot. Bonds8

About (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 126697820) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID126697820
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C2CCC(CC3(C(=O)Nc4cccc(/C=C/C(=O)O)c4)CCCCC3)CC2)cc1C
InChIInChI=1S/C31H39NO4/c1-22-19-26(14-15-28(22)36-2)25-12-9-24(10-13-25)21-31(17-4-3-5-18-31)30(35)32-27-8-6-7-23(20-27)11-16-29(33)34/h6-8,11,14-16,19-20,24-25H,3-5,9-10,12-13,17-18,21H2,1-2H3,(H,32,35)(H,33,34)/b16-11+
InChIKeyFRCOJCRWSRZXRV-LFIBNONCSA-N
XLogP7.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 126697802
(E)-3-[3-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 155060841
methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310465
methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate
CID 126715235
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
(E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 155060761
(E)-3-[3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]prop-2-enoic acid
CID 91682932
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310419
N-[3-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]phenyl]-4-methoxybenzamide
CID 4831195
(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367840

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 126697820) is (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc(C2CCC(CC3(C(=O)Nc4cccc(/C=C/C(=O)O)c4)CCCCC3)CC2)cc1C.
What is the InChIKey of (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is FRCOJCRWSRZXRV-LFIBNONCSA-N. The full InChI is InChI=1S/C31H39NO4/c1-22-19-26(14-15-28(22)36-2)25-12-9-24(10-13-25)21-31(17-4-3-5-18-31)30(35)32-27-8-6-7-23(20-27)11-16-29(33)34/h6-8,11,14-16,19-20,24-25H,3-5,9-10,12-13,17-18,21H2,1-2H3,(H,32,35)(H,33,34)/b16-11+.
What are the key properties of (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 489.66 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126697820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).