(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid

C13H13ClO3 — CID 134621890

IUPAC(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1C(=O)CCCl
InChIInChI=1S/C13H13ClO3/c1-9-2-3-10(4-5-13(16)17)8-11(9)12(15)6-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-4+
InChIKeyISWZDHNIOVXIAV-SNAWJCMRSA-N
MW252.70 g/mol
LogP2.90
Rot. Bonds5

About (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 134621890) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID134621890
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1C(=O)CCCl
InChIInChI=1S/C13H13ClO3/c1-9-2-3-10(4-5-13(16)17)8-11(9)12(15)6-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-4+
InChIKeyISWZDHNIOVXIAV-SNAWJCMRSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.90
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

3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[4-bromo-3-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 118832981
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid (CID 134621890) is (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1C(=O)CCCl.
What is the InChIKey of (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is ISWZDHNIOVXIAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-9-2-3-10(4-5-13(16)17)8-11(9)12(15)6-7-14/h2-5,8H,6-7H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 134621890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).