ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate

C27H28N2O6 — CID 168866692

IUPACethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
SMILESCCOC(=O)C/C(C(=O)/C=C/c1ccc(NC(C)=O)cc1)=C(O)\C=C\c1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H28N2O6/c1-4-35-27(34)17-24(25(32)15-9-20-5-11-22(12-6-20)28-18(2)30)26(33)16-10-21-7-13-23(14-8-21)29-19(3)31/h5-16,32H,4,17H2,1-3H3,(H,28,30)(H,29,31)/b15-9+,16-10+,25-24-
InChIKeyCFNMPHZTCKAHNV-RCYFYLICSA-N
MW476.53 g/mol
LogP4.66
Rot. Bonds10

About ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate

ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate (PubChem CID 168866692) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
PubChem CID168866692
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Nameethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
SMILESCCOC(=O)C/C(C(=O)/C=C/c1ccc(NC(C)=O)cc1)=C(O)\C=C\c1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H28N2O6/c1-4-35-27(34)17-24(25(32)15-9-20-5-11-22(12-6-20)28-18(2)30)26(33)16-10-21-7-13-23(14-8-21)29-19(3)31/h5-16,32H,4,17H2,1-3H3,(H,28,30)(H,29,31)/b15-9+,16-10+,25-24-
InChIKeyCFNMPHZTCKAHNV-RCYFYLICSA-N
XLogP4.66
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
CID 175894915
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
CID 173491545
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
N-[4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]phenyl]acetamide
CID 143732890
diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
CID 11327312
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
The IUPAC name of ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate (CID 168866692) is ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate.
What is the SMILES notation for ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
The canonical SMILES for ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate is CCOC(=O)C/C(C(=O)/C=C/c1ccc(NC(C)=O)cc1)=C(O)\C=C\c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
The InChIKey is CFNMPHZTCKAHNV-RCYFYLICSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-35-27(34)17-24(25(32)15-9-20-5-11-22(12-6-20)28-18(2)30)26(33)16-10-21-7-13-23(14-8-21)29-19(3)31/h5-16,32H,4,17H2,1-3H3,(H,28,30)(H,29,31)/b15-9+,16-10+,25-24-.
What are the key properties of ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate has a molecular weight of 476.53 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate is sourced from PubChem (CID 168866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).