(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal

C16H13ClO3 — CID 146451505

IUPAC(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(=C\C=O)c2cccc(Cl)c2O)cc1
InChIInChI=1S/C16H13ClO3/c1-20-12-7-5-11(6-8-12)13(9-10-18)14-3-2-4-15(17)16(14)19/h2-10,19H,1H3/b13-9+
InChIKeyCQUOFBQJQRPIOF-UKTHLTGXSA-N
MW288.73 g/mol
LogP3.68
Rot. Bonds4

About (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal

(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal (PubChem CID 146451505) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal
PubChem CID146451505
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(=C\C=O)c2cccc(Cl)c2O)cc1
InChIInChI=1S/C16H13ClO3/c1-20-12-7-5-11(6-8-12)13(9-10-18)14-3-2-4-15(17)16(14)19/h2-10,19H,1H3/b13-9+
InChIKeyCQUOFBQJQRPIOF-UKTHLTGXSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 14547230
(Z)-3-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421682
N-[1-(3-chloro-2-hydroxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 137121413
(Z)-3-(4-methoxyphenyl)-3-sulfanylprop-2-enal
CID 14530924
2-chloro-N'-(4-methoxybenzoyl)benzohydrazide
CID 2170875
sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 158536911
(2-chlorophenyl)-(6-methoxynaphthalen-2-yl)methanone
CID 63491320
(Z)-3-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 19421550
3,3-bis(2-methoxyphenyl)prop-2-enal
CID 14347228
methyl (2E,4E)-5-(2-methoxyphenyl)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 14347267
N-(3-chloro-2-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 78995720
(E)-3-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731497

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal (CID 146451505) is (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal is COc1ccc(/C(=C\C=O)c2cccc(Cl)c2O)cc1.
What is the InChIKey of (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal?
The InChIKey is CQUOFBQJQRPIOF-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-20-12-7-5-11(6-8-12)13(9-10-18)14-3-2-4-15(17)16(14)19/h2-10,19H,1H3/b13-9+.
What are the key properties of (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal?
(E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal has a molecular weight of 288.73 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 146451505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).