[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate

C25H21ClO5 — CID 132584492

IUPAC[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H21ClO5/c1-2-29-22-14-8-20(9-15-22)25(28)31-23-12-5-18(6-13-23)7-16-24(27)30-17-19-3-10-21(26)11-4-19/h3-16H,2,17H2,1H3/b16-7+
InChIKeyNACVQCNIHQBYMO-FRKPEAEDSA-N
MW436.89 g/mol
LogP5.71
Rot. Bonds8

About [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate

[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate (PubChem CID 132584492) has the molecular formula C25H21ClO5 and a molecular weight of 436.89 g/mol. Its IUPAC name is [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
PubChem CID132584492
Molecular FormulaC25H21ClO5
Molecular Weight436.89 g/mol
Exact Mass436.11
IUPAC Name[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H21ClO5/c1-2-29-22-14-8-20(9-15-22)25(28)31-23-12-5-18(6-13-23)7-16-24(27)30-17-19-3-10-21(26)11-4-19/h3-16H,2,17H2,1H3/b16-7+
InChIKeyNACVQCNIHQBYMO-FRKPEAEDSA-N
XLogP5.71
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 ≤ 55.71
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

[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
CID 132561723
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate
CID 6382757
[(E)-(4-ethoxyphenyl)methylideneamino] 4-chlorobenzoate
CID 6873737
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate (CID 132584492) is [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate?
The InChIKey is NACVQCNIHQBYMO-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H21ClO5/c1-2-29-22-14-8-20(9-15-22)25(28)31-23-12-5-18(6-13-23)7-16-24(27)30-17-19-3-10-21(26)11-4-19/h3-16H,2,17H2,1H3/b16-7+.
What are the key properties of [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate?
[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate has a molecular weight of 436.89 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 132584492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).