(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid

C17H19ClO4 — CID 23103370

IUPAC(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\C1(C(=O)OCc2ccc(Cl)cc2)CC1(C)C)C(=O)O
InChIInChI=1S/C17H19ClO4/c1-11(14(19)20)8-17(10-16(17,2)3)15(21)22-9-12-4-6-13(18)7-5-12/h4-8H,9-10H2,1-3H3,(H,19,20)/b11-8+
InChIKeyIYRAZXSHSCFRPD-DHZHZOJOSA-N
MW322.79 g/mol
LogP3.83
Rot. Bonds5

About (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid

(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid (PubChem CID 23103370) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
PubChem CID23103370
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Name(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\C1(C(=O)OCc2ccc(Cl)cc2)CC1(C)C)C(=O)O
InChIInChI=1S/C17H19ClO4/c1-11(14(19)20)8-17(10-16(17,2)3)15(21)22-9-12-4-6-13(18)7-5-12/h4-8H,9-10H2,1-3H3,(H,19,20)/b11-8+
InChIKeyIYRAZXSHSCFRPD-DHZHZOJOSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
CID 91327408
(4-chlorophenyl)methyl 4-benzamido-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766477
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 65127092
(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55318997
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
CID 60584159
(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
CID 70611818
(4-cyanophenyl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 3344195
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid (CID 23103370) is (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid is C/C(=C\C1(C(=O)OCc2ccc(Cl)cc2)CC1(C)C)C(=O)O.
What is the InChIKey of (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
The InChIKey is IYRAZXSHSCFRPD-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-11(14(19)20)8-17(10-16(17,2)3)15(21)22-9-12-4-6-13(18)7-5-12/h4-8H,9-10H2,1-3H3,(H,19,20)/b11-8+.
What are the key properties of (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid?
(E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid has a molecular weight of 322.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chlorophenyl)methoxycarbonyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23103370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).