propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate

C24H27ClO5 — CID 87118258

About propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate

propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate (PubChem CID 87118258) has the molecular formula C24H27ClO5 and a molecular weight of 430.93 g/mol. Its IUPAC name is propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
• PubChem CID: 87118258
• Molecular Formula: C24H27ClO5
• Molecular Weight: 430.93 g/mol
• Exact Mass: 430.15
• IUPAC Name: propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
• SMILES: Cc1cc(/C=C/C(=O)c2ccc(Cl)cc2O)c(OC(C)C)c(C)c1C(=O)OC(C)C
• InChI: InChI=1S/C24H27ClO5/c1-13(2)29-23-16(6)22(24(28)30-14(3)4)15(5)11-17(23)7-10-20(26)19-9-8-18(25)12-21(19)27/h7-14,27H,1-6H3/b10-7+
• InChIKey: MDFBNCMYCZWGII-JXMROGBWSA-N
• XLogP: 5.91
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.93
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate?

The IUPAC name of propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate (CID 87118258) is propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate.

What is the SMILES notation for propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate?

The canonical SMILES for propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate is Cc1cc(/C=C/C(=O)c2ccc(Cl)cc2O)c(OC(C)C)c(C)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate?

The InChIKey is MDFBNCMYCZWGII-JXMROGBWSA-N. The full InChI is InChI=1S/C24H27ClO5/c1-13(2)29-23-16(6)22(24(28)30-14(3)4)15(5)11-17(23)7-10-20(26)19-9-8-18(25)12-21(19)27/h7-14,27H,1-6H3/b10-7+.

What are the key properties of propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate?

propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate has a molecular weight of 430.93 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate is sourced from PubChem (CID 87118258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).