(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid

C17H13ClO4 — CID 82185712

IUPAC(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO4/c18-14-6-1-13(2-7-14)11-22-15-8-3-12(4-9-15)5-10-16(19)17(20)21/h1-10H,11H2,(H,20,21)/b10-5+
InChIKeyDOQADNZVNBCJJQ-BJMVGYQFSA-N
MW316.74 g/mol
LogP3.59
Rot. Bonds6

About (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid

(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid (PubChem CID 82185712) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
PubChem CID82185712
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO4/c18-14-6-1-13(2-7-14)11-22-15-8-3-12(4-9-15)5-10-16(19)17(20)21/h1-10H,11H2,(H,20,21)/b10-5+
InChIKeyDOQADNZVNBCJJQ-BJMVGYQFSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
(NE)-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5350180
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid (CID 82185712) is (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid?
The InChIKey is DOQADNZVNBCJJQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H13ClO4/c18-14-6-1-13(2-7-14)11-22-15-8-3-12(4-9-15)5-10-16(19)17(20)21/h1-10H,11H2,(H,20,21)/b10-5+.
What are the key properties of (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid?
(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid has a molecular weight of 316.74 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 82185712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).