(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

C25H21ClO5 — CID 19185071

IUPAC(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClO5/c1-17(27)20-7-11-22(12-8-20)31-25(28)14-6-18-5-13-23(24(15-18)29-2)30-16-19-3-9-21(26)10-4-19/h3-15H,16H2,1-2H3/b14-6+
InChIKeyPXSRECMLXLZNSB-MKMNVTDBSA-N
MW436.89 g/mol
LogP5.75
Rot. Bonds8

About (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 19185071) has the molecular formula C25H21ClO5 and a molecular weight of 436.89 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID19185071
Molecular FormulaC25H21ClO5
Molecular Weight436.89 g/mol
Exact Mass436.11
IUPAC Name(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClO5/c1-17(27)20-7-11-22(12-8-20)31-25(28)14-6-18-5-13-23(24(15-18)29-2)30-16-19-3-9-21(26)10-4-19/h3-15H,16H2,1-2H3/b14-6+
InChIKeyPXSRECMLXLZNSB-MKMNVTDBSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221683
N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 1182771
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
1-[3-[[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxymethyl]-4-methoxyphenyl]ethanone
CID 2457541
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
N-(4-acetylphenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2282296
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753921
dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 4692182

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 19185071) is (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is PXSRECMLXLZNSB-MKMNVTDBSA-N. The full InChI is InChI=1S/C25H21ClO5/c1-17(27)20-7-11-22(12-8-20)31-25(28)14-6-18-5-13-23(24(15-18)29-2)30-16-19-3-9-21(26)10-4-19/h3-15H,16H2,1-2H3/b14-6+.
What are the key properties of (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 436.89 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 19185071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).