1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid

C30H32ClNO3 — CID 90332091

IUPAC1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(/C=C(/CCCOc2ccc(CN3CC(C(=O)O)C3)cc2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C30H32ClNO3/c1-21-8-9-24(15-22(21)2)16-25(26-5-3-7-28(31)17-26)6-4-14-35-29-12-10-23(11-13-29)18-32-19-27(20-32)30(33)34/h3,5,7-13,15-17,27H,4,6,14,18-20H2,1-2H3,(H,33,34)/b25-16-
InChIKeyVDOAVYLNRPWXRO-XYGWBWBKSA-N
MW490.04 g/mol
LogP6.87
Rot. Bonds10

About 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 90332091) has the molecular formula C30H32ClNO3 and a molecular weight of 490.04 g/mol. Its IUPAC name is 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID90332091
Molecular FormulaC30H32ClNO3
Molecular Weight490.04 g/mol
Exact Mass489.21
IUPAC Name1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(/C=C(/CCCOc2ccc(CN3CC(C(=O)O)C3)cc2)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C30H32ClNO3/c1-21-8-9-24(15-22(21)2)16-25(26-5-3-7-28(31)17-26)6-4-14-35-29-12-10-23(11-13-29)18-32-19-27(20-32)30(33)34/h3,5,7-13,15-17,27H,4,6,14,18-20H2,1-2H3,(H,33,34)/b25-16-
InChIKeyVDOAVYLNRPWXRO-XYGWBWBKSA-N
XLogP6.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 90332091) is 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(/C=C(/CCCOc2ccc(CN3CC(C(=O)O)C3)cc2)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VDOAVYLNRPWXRO-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H32ClNO3/c1-21-8-9-24(15-22(21)2)16-25(26-5-3-7-28(31)17-26)6-4-14-35-29-12-10-23(11-13-29)18-32-19-27(20-32)30(33)34/h3,5,7-13,15-17,27H,4,6,14,18-20H2,1-2H3,(H,33,34)/b25-16-.
What are the key properties of 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 490.04 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(Z)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 90332091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).