(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid

C18H16O4 — CID 70571003

IUPAC(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
SMILESCCOC(=O)c1cccc(/C=C(\C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H16O4/c1-2-22-18(21)15-10-6-7-13(11-15)12-16(17(19)20)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,19,20)/b16-12-
InChIKeyBLQRHMVUSABPAW-VBKFSLOCSA-N
MW296.32 g/mol
LogP3.49
Rot. Bonds5

About (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid (PubChem CID 70571003) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
PubChem CID70571003
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
SMILESCCOC(=O)c1cccc(/C=C(\C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H16O4/c1-2-22-18(21)15-10-6-7-13(11-15)12-16(17(19)20)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,19,20)/b16-12-
InChIKeyBLQRHMVUSABPAW-VBKFSLOCSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
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

diethyl benzene-1,3-dicarboxylate
CID 12491
(E)-3-(3-aminophenyl)-2-phenylprop-2-enoic acid
CID 102461525
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
ethyl 3-(3-chloroprop-1-enyl)benzoate
CID 169477820
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239542
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
CID 76916002
ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid (CID 70571003) is (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid is CCOC(=O)c1cccc(/C=C(\C(=O)O)c2ccccc2)c1.
What is the InChIKey of (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is BLQRHMVUSABPAW-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-22-18(21)15-10-6-7-13(11-15)12-16(17(19)20)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,19,20)/b16-12-.
What are the key properties of (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 70571003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).