(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

C31H31NO5 — CID 118367846

IUPAC(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCCO4)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H31NO5/c33-30(34)16-11-22-5-4-8-27(19-22)32(31(35)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)37-18-17-36-28/h4-5,8-16,19-20,25H,1-3,6-7,17-18,21H2,(H,33,34)/b16-11+
InChIKeyZRWJCRSKBYHTEY-LFIBNONCSA-N
MW497.59 g/mol
LogP6.34
Rot. Bonds7

About (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367846) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
PubChem CID118367846
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCCO4)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H31NO5/c33-30(34)16-11-22-5-4-8-27(19-22)32(31(35)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)37-18-17-36-28/h4-5,8-16,19-20,25H,1-3,6-7,17-18,21H2,(H,33,34)/b16-11+
InChIKeyZRWJCRSKBYHTEY-LFIBNONCSA-N
XLogP6.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (CID 118367846) is (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCCO4)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is ZRWJCRSKBYHTEY-LFIBNONCSA-N. The full InChI is InChI=1S/C31H31NO5/c33-30(34)16-11-22-5-4-8-27(19-22)32(31(35)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)37-18-17-36-28/h4-5,8-16,19-20,25H,1-3,6-7,17-18,21H2,(H,33,34)/b16-11+.
What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 497.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).