[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate

C30H31NO3 — CID 166829501

IUPAC[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate
SMILESC/C=C\C=C(/C)C(=O)N(C)C(CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO3/c1-4-5-15-23(2)29(32)31(3)27(24-16-9-6-10-17-24)22-28(25-18-11-7-12-19-25)34-30(33)26-20-13-8-14-21-26/h4-21,27-28H,22H2,1-3H3/b5-4-,23-15+
InChIKeyWTDNZRJBHGNFAO-HCIDEVLVSA-N
MW453.58 g/mol
LogP6.70
Rot. Bonds9

About [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate

[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate (PubChem CID 166829501) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate.

Molecular Properties

Compound Name[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate
PubChem CID166829501
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate
SMILESC/C=C\C=C(/C)C(=O)N(C)C(CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO3/c1-4-5-15-23(2)29(32)31(3)27(24-16-9-6-10-17-24)22-28(25-18-11-7-12-19-25)34-30(33)26-20-13-8-14-21-26/h4-21,27-28H,22H2,1-3H3/b5-4-,23-15+
InChIKeyWTDNZRJBHGNFAO-HCIDEVLVSA-N
XLogP6.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate?
The IUPAC name of [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate (CID 166829501) is [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate.
What is the SMILES notation for [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate?
The canonical SMILES for [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate is C/C=C\C=C(/C)C(=O)N(C)C(CC(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate?
The InChIKey is WTDNZRJBHGNFAO-HCIDEVLVSA-N. The full InChI is InChI=1S/C30H31NO3/c1-4-5-15-23(2)29(32)31(3)27(24-16-9-6-10-17-24)22-28(25-18-11-7-12-19-25)34-30(33)26-20-13-8-14-21-26/h4-21,27-28H,22H2,1-3H3/b5-4-,23-15+.
What are the key properties of [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate?
[3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate has a molecular weight of 453.58 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methyl-[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-1,3-diphenylpropyl] benzoate is sourced from PubChem (CID 166829501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).