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'}

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Related Compounds

4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 21041615
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
3-methoxy-4-(piperidin-4-ylmethoxy)benzoic acid
CID 117053439
4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
CID 21041613
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
CID 10173610
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459

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).