(E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid

C27H29NO5 — CID 11059371

IUPAC(E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C27H29NO5/c1-33-26(31)17-15-21-6-5-9-24(18-21)28(27(32)23-7-3-2-4-8-23)19-22-12-10-20(11-13-22)14-16-25(29)30/h5-6,9-18,23H,2-4,7-8,19H2,1H3,(H,29,30)/b16-14+,17-15+
InChIKeyXFLUKKSJABUFLT-YXLFCKQPSA-N
MW447.53 g/mol
LogP5.08
Rot. Bonds8

About (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid (PubChem CID 11059371) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid
PubChem CID11059371
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C27H29NO5/c1-33-26(31)17-15-21-6-5-9-24(18-21)28(27(32)23-7-3-2-4-8-23)19-22-12-10-20(11-13-22)14-16-25(29)30/h5-6,9-18,23H,2-4,7-8,19H2,1H3,(H,29,30)/b16-14+,17-15+
InChIKeyXFLUKKSJABUFLT-YXLFCKQPSA-N
XLogP5.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid (CID 11059371) is (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is XFLUKKSJABUFLT-YXLFCKQPSA-N. The full InChI is InChI=1S/C27H29NO5/c1-33-26(31)17-15-21-6-5-9-24(18-21)28(27(32)23-7-3-2-4-8-23)19-22-12-10-20(11-13-22)14-16-25(29)30/h5-6,9-18,23H,2-4,7-8,19H2,1H3,(H,29,30)/b16-14+,17-15+.
What are the key properties of (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 447.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11059371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).