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

C14H15ClO3 — CID 170500047

IUPAC(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CCCCl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H15ClO3/c1-18-13-7-5-11(4-2-3-9-15)10-12(13)6-8-14(16)17/h2,4-8,10H,3,9H2,1H3,(H,16,17)/b4-2?,8-6+
InChIKeyXUTWVKSVRBKXEN-FRPJXTLBSA-N
MW266.72 g/mol
LogP3.44
Rot. Bonds6

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

(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 170500047) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
PubChem CID170500047
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CCCCl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H15ClO3/c1-18-13-7-5-11(4-2-3-9-15)10-12(13)6-8-14(16)17/h2,4-8,10H,3,9H2,1H3,(H,16,17)/b4-2?,8-6+
InChIKeyXUTWVKSVRBKXEN-FRPJXTLBSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.44
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'}

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Related Compounds

5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
CID 170499390
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
CID 169472537
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid (CID 170500047) is (E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-chlorobut-1-enyl)-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-enyl)-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is XUTWVKSVRBKXEN-FRPJXTLBSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-18-13-7-5-11(4-2-3-9-15)10-12(13)6-8-14(16)17/h2,4-8,10H,3,9H2,1H3,(H,16,17)/b4-2?,8-6+.
What are the key properties of (E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.44, 6 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-enyl)-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170500047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).