5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid

C12H13ClO3 — CID 171372515

IUPAC5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
SMILESCOc1cc(C=CCCC(=O)O)ccc1Cl
InChIInChI=1S/C12H13ClO3/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2,4,6-8H,3,5H2,1H3,(H,14,15)
InChIKeyXURXXYIZDKMSLB-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.23
Rot. Bonds5

About 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid

5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid (PubChem CID 171372515) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
PubChem CID171372515
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
SMILESCOc1cc(C=CCCC(=O)O)ccc1Cl
InChIInChI=1S/C12H13ClO3/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2,4,6-8H,3,5H2,1H3,(H,14,15)
InChIKeyXURXXYIZDKMSLB-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
CID 54082412
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-(3-azidoprop-1-enyl)-1-chloro-2-methoxybenzene
CID 169461630
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid?
The IUPAC name of 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid (CID 171372515) is 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid?
The canonical SMILES for 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid is COc1cc(C=CCCC(=O)O)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid?
The InChIKey is XURXXYIZDKMSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2,4,6-8H,3,5H2,1H3,(H,14,15).
What are the key properties of 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid?
5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 171372515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).