5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid

C18H15ClO5 — CID 54361582

IUPAC5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)C=Cc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C18H15ClO5/c1-23-16-10-17(24-2)14(18(21)22)9-13(16)15(20)8-5-11-3-6-12(19)7-4-11/h3-10H,1-2H3,(H,21,22)
InChIKeyUMWKUBNXOVMMOW-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.95
Rot. Bonds6

About 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid

5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid (PubChem CID 54361582) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
PubChem CID54361582
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(=O)C=Cc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C18H15ClO5/c1-23-16-10-17(24-2)14(18(21)22)9-13(16)15(20)8-5-11-3-6-12(19)7-4-11/h3-10H,1-2H3,(H,21,22)
InChIKeyUMWKUBNXOVMMOW-UHFFFAOYSA-N
XLogP3.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide
CID 171919657
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
CID 54854829
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987782

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid (CID 54361582) is 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid is COc1cc(OC)c(C(=O)C=Cc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid?
The InChIKey is UMWKUBNXOVMMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-23-16-10-17(24-2)14(18(21)22)9-13(16)15(20)8-5-11-3-6-12(19)7-4-11/h3-10H,1-2H3,(H,21,22).
What are the key properties of 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid?
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid has a molecular weight of 346.77 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 54361582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).