4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid

C13H13ClO4 — CID 139765791

IUPAC4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
SMILESCCOC(=O)C(=Cc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C13H13ClO4/c1-2-18-13(17)10(8-12(15)16)6-9-4-3-5-11(14)7-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyFYLQGVCYAXAGLC-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.76
Rot. Bonds5

About 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid

4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid (PubChem CID 139765791) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
PubChem CID139765791
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
SMILESCCOC(=O)C(=Cc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C13H13ClO4/c1-2-18-13(17)10(8-12(15)16)6-9-4-3-5-11(14)7-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyFYLQGVCYAXAGLC-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
CID 135035028
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
CID 102172344
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid (CID 139765791) is 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid is CCOC(=O)C(=Cc1cccc(Cl)c1)CC(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid?
The InChIKey is FYLQGVCYAXAGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-2-18-13(17)10(8-12(15)16)6-9-4-3-5-11(14)7-9/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid?
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid has a molecular weight of 268.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 139765791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).