(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid

C16H12Cl2O3 — CID 67731497

IUPAC(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\C(=O)O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c1-21-12-5-2-10(3-6-12)13(9-16(19)20)14-8-11(17)4-7-15(14)18/h2-9H,1H3,(H,19,20)/b13-9+
InChIKeyFQFCQRFVBPEXFN-UKTHLTGXSA-N
MW323.18 g/mol
LogP4.52
Rot. Bonds4

About (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid

(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 67731497) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID67731497
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\C(=O)O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c1-21-12-5-2-10(3-6-12)13(9-16(19)20)14-8-11(17)4-7-15(14)18/h2-9H,1H3,(H,19,20)/b13-9+
InChIKeyFQFCQRFVBPEXFN-UKTHLTGXSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421682
(Z)-3-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 19421550
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
(Z)-3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421507
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
(Z)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoic acid
CID 66759556
(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 67731438
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid
CID 146175405
3-(2,5-dichlorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2801839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid (CID 67731497) is (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C\C(=O)O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is FQFCQRFVBPEXFN-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-21-12-5-2-10(3-6-12)13(9-16(19)20)14-8-11(17)4-7-15(14)18/h2-9H,1H3,(H,19,20)/b13-9+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 323.18 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67731497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).