(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid

C15H19ClO3 — CID 83958588

IUPAC(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C15H19ClO3/c1-4-5-11(6-7-15(17)18)12-9-13(16)10(2)8-14(12)19-3/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)/b11-6+
InChIKeyPALPKHRDFOUQSD-IZZDOVSWSA-N
MW282.77 g/mol
LogP4.32
Rot. Bonds6

About (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid

(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid (PubChem CID 83958588) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid
PubChem CID83958588
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid
SMILESCCC/C(=C\CC(=O)O)c1cc(Cl)c(C)cc1OC
InChIInChI=1S/C15H19ClO3/c1-4-5-11(6-7-15(17)18)12-9-13(16)10(2)8-14(12)19-3/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)/b11-6+
InChIKeyPALPKHRDFOUQSD-IZZDOVSWSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
CID 83957877
(E)-4-(2,5-dimethoxyphenyl)hept-3-enoic acid
CID 83958691
(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
CID 83958665
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
CID 83959337
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 82053056
3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid
CID 82318783
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid (CID 83958588) is (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid is CCC/C(=C\CC(=O)O)c1cc(Cl)c(C)cc1OC.
What is the InChIKey of (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid?
The InChIKey is PALPKHRDFOUQSD-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-4-5-11(6-7-15(17)18)12-9-13(16)10(2)8-14(12)19-3/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)/b11-6+.
What are the key properties of (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid?
(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid has a molecular weight of 282.77 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid is sourced from PubChem (CID 83958588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).