[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate

C30H37NO3 — CID 126609756

IUPAC[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate
SMILESCCCCCC/C(=N\OC(=O)CC)C(=O)/C(=C/C=C(/C)Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C30H37NO3/c1-5-7-8-12-19-28(31-34-29(32)6-2)30(33)27(26-18-14-13-15-24(26)4)21-20-23(3)22-25-16-10-9-11-17-25/h9-11,13-18,20-21H,5-8,12,19,22H2,1-4H3/b23-20-,27-21+,31-28+
InChIKeyVQQBMMLJISLYLD-OMYVTDBOSA-N
MW459.63 g/mol
LogP7.42
Rot. Bonds13

About [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate

[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate (PubChem CID 126609756) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate
PubChem CID126609756
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate
SMILESCCCCCC/C(=N\OC(=O)CC)C(=O)/C(=C/C=C(/C)Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C30H37NO3/c1-5-7-8-12-19-28(31-34-29(32)6-2)30(33)27(26-18-14-13-15-24(26)4)21-20-23(3)22-25-16-10-9-11-17-25/h9-11,13-18,20-21H,5-8,12,19,22H2,1-4H3/b23-20-,27-21+,31-28+
InChIKeyVQQBMMLJISLYLD-OMYVTDBOSA-N
XLogP7.42
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate?
The IUPAC name of [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate (CID 126609756) is [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate.
What is the SMILES notation for [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate?
The canonical SMILES for [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate is CCCCCC/C(=N\OC(=O)CC)C(=O)/C(=C/C=C(/C)Cc1ccccc1)c1ccccc1C.
What is the InChIKey of [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate?
The InChIKey is VQQBMMLJISLYLD-OMYVTDBOSA-N. The full InChI is InChI=1S/C30H37NO3/c1-5-7-8-12-19-28(31-34-29(32)6-2)30(33)27(26-18-14-13-15-24(26)4)21-20-23(3)22-25-16-10-9-11-17-25/h9-11,13-18,20-21H,5-8,12,19,22H2,1-4H3/b23-20-,27-21+,31-28+.
What are the key properties of [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate?
[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate has a molecular weight of 459.63 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate is sourced from PubChem (CID 126609756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).