4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid

C21H21O5P — CID 142259424

IUPAC4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC2CC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1P
InChIInChI=1S/C21H21O5P/c1-25-19-11-18(26-12-13-2-3-13)16(10-20(19)27)8-9-17(22)14-4-6-15(7-5-14)21(23)24/h4-11,13H,2-3,12,27H2,1H3,(H,23,24)/b9-8+
InChIKeyNMTAYOYQQBTXAI-CMDGGOBGSA-N
MW384.37 g/mol
LogP3.58
Rot. Bonds8

About 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid (PubChem CID 142259424) has the molecular formula C21H21O5P and a molecular weight of 384.37 g/mol. Its IUPAC name is 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid
PubChem CID142259424
Molecular FormulaC21H21O5P
Molecular Weight384.37 g/mol
Exact Mass384.11
IUPAC Name4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OCC2CC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1P
InChIInChI=1S/C21H21O5P/c1-25-19-11-18(26-12-13-2-3-13)16(10-20(19)27)8-9-17(22)14-4-6-15(7-5-14)21(23)24/h4-11,13H,2-3,12,27H2,1H3,(H,23,24)/b9-8+
InChIKeyNMTAYOYQQBTXAI-CMDGGOBGSA-N
XLogP3.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid (CID 142259424) is 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid is COc1cc(OCC2CC2)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1P.
What is the InChIKey of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is NMTAYOYQQBTXAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21O5P/c1-25-19-11-18(26-12-13-2-3-13)16(10-20(19)27)8-9-17(22)14-4-6-15(7-5-14)21(23)24/h4-11,13H,2-3,12,27H2,1H3,(H,23,24)/b9-8+.
What are the key properties of 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 384.37 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-phosphanylphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 142259424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).