3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid

C21H21O4P — CID 70870712

IUPAC3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC(=O)C1=C(P(C2=CCCC=C2)c2ccccc2)C=C(C(=O)O)CC1
InChIInChI=1S/C21H21O4P/c1-25-21(24)18-13-12-15(20(22)23)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-6,8-11,14H,3,7,12-13H2,1H3,(H,22,23)
InChIKeyCSGUINPXOKYGMY-UHFFFAOYSA-N
MW368.37 g/mol
LogP4.26
Rot. Bonds5

About 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid

3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70870712) has the molecular formula C21H21O4P and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID70870712
Molecular FormulaC21H21O4P
Molecular Weight368.37 g/mol
Exact Mass368.12
IUPAC Name3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC(=O)C1=C(P(C2=CCCC=C2)c2ccccc2)C=C(C(=O)O)CC1
InChIInChI=1S/C21H21O4P/c1-25-21(24)18-13-12-15(20(22)23)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-6,8-11,14H,3,7,12-13H2,1H3,(H,22,23)
InChIKeyCSGUINPXOKYGMY-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid (CID 70870712) is 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid is COC(=O)C1=C(P(C2=CCCC=C2)c2ccccc2)C=C(C(=O)O)CC1.
What is the InChIKey of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is CSGUINPXOKYGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P/c1-25-21(24)18-13-12-15(20(22)23)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-6,8-11,14H,3,7,12-13H2,1H3,(H,22,23).
What are the key properties of 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid?
3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 368.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-4-methoxycarbonylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70870712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).