2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid

C19H18O5 — CID 83954063

IUPAC2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid
SMILESCCOc1ccc(/C(=C/c2ccccc2C(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C19H18O5/c1-3-24-14-8-9-15(12(2)10-14)17(19(22)23)11-13-6-4-5-7-16(13)18(20)21/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/b17-11-
InChIKeyZLQCIODAOUKNEC-BOPFTXTBSA-N
MW326.35 g/mol
LogP3.72
Rot. Bonds6

About 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid

2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid (PubChem CID 83954063) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid
PubChem CID83954063
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid
SMILESCCOc1ccc(/C(=C/c2ccccc2C(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C19H18O5/c1-3-24-14-8-9-15(12(2)10-14)17(19(22)23)11-13-6-4-5-7-16(13)18(20)21/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/b17-11-
InChIKeyZLQCIODAOUKNEC-BOPFTXTBSA-N
XLogP3.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid
CID 83955793
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374
(Z)-2-(3,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enoic acid
CID 83954778
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-2-(3-ethoxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955083
(Z)-3-(2-ethoxyphenyl)-2-(2-methoxy-5-methylphenyl)prop-2-enoic acid
CID 83955918
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
CID 112721015
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid (CID 83954063) is 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid is CCOc1ccc(/C(=C/c2ccccc2C(=O)O)C(=O)O)c(C)c1.
What is the InChIKey of 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid?
The InChIKey is ZLQCIODAOUKNEC-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18O5/c1-3-24-14-8-9-15(12(2)10-14)17(19(22)23)11-13-6-4-5-7-16(13)18(20)21/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/b17-11-.
What are the key properties of 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid?
2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-carboxy-2-(4-ethoxy-2-methylphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 83954063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).