(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid

C14H13ClO3 — CID 170468623

IUPAC(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C#CCCCl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H13ClO3/c1-18-13-7-5-11(4-2-3-9-15)10-12(13)6-8-14(16)17/h5-8,10H,3,9H2,1H3,(H,16,17)/b8-6+
InChIKeyLGQXMXHBNAVAPB-SOFGYWHQSA-N
MW264.71 g/mol
LogP2.77
Rot. Bonds4

About (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 170468623) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
PubChem CID170468623
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C#CCCCl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H13ClO3/c1-18-13-7-5-11(4-2-3-9-15)10-12(13)6-8-14(16)17/h5-8,10H,3,9H2,1H3,(H,16,17)/b8-6+
InChIKeyLGQXMXHBNAVAPB-SOFGYWHQSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170468258
(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170470305
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 23381077
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid (CID 170468623) is (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(C#CCCCl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is LGQXMXHBNAVAPB-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-18-13-7-5-11(4-2-3-9-15)10-12(13)6-8-14(16)17/h5-8,10H,3,9H2,1H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 264.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170468623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).