4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid

C18H16O5 — CID 83955793

IUPAC4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid
SMILESCCOc1cccc(/C(=C/c2ccc(C(=O)O)cc2)C(=O)O)c1
InChIInChI=1S/C18H16O5/c1-2-23-15-5-3-4-14(11-15)16(18(21)22)10-12-6-8-13(9-7-12)17(19)20/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b16-10-
InChIKeyUNVHKBQRDVNOHI-YBEGLDIGSA-N
MW312.32 g/mol
LogP3.41
Rot. Bonds6

About 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid

4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid (PubChem CID 83955793) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid
PubChem CID83955793
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid
SMILESCCOc1cccc(/C(=C/c2ccc(C(=O)O)cc2)C(=O)O)c1
InChIInChI=1S/C18H16O5/c1-2-23-15-5-3-4-14(11-15)16(18(21)22)10-12-6-8-13(9-7-12)17(19)20/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b16-10-
InChIKeyUNVHKBQRDVNOHI-YBEGLDIGSA-N
XLogP3.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.41
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

(Z)-2-(3-ethoxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955083
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-2-(3-ethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 83954942
(Z)-2-(3-ethoxyphenyl)-3-pyridin-4-ylprop-2-enoic acid
CID 83956050
(Z)-2-(3,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enoic acid
CID 83954778
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-3-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20984698
(Z)-3-(2-ethoxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83955905
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid (CID 83955793) is 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid is CCOc1cccc(/C(=C/c2ccc(C(=O)O)cc2)C(=O)O)c1.
What is the InChIKey of 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid?
The InChIKey is UNVHKBQRDVNOHI-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H16O5/c1-2-23-15-5-3-4-14(11-15)16(18(21)22)10-12-6-8-13(9-7-12)17(19)20/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b16-10-.
What are the key properties of 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid?
4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carboxy-2-(3-ethoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 83955793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).