3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid

C31H28Cl3NO6 — CID 147604908

IUPAC3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1C1CC(O)(c2ccc(OCC(C(=O)C3CC3)=C(N)c3c(Cl)cccc3Cl)cc2Cl)C1
InChIInChI=1S/C31H28Cl3NO6/c1-40-26-10-7-17(30(37)38)11-20(26)18-13-31(39,14-18)22-9-8-19(12-25(22)34)41-15-21(29(36)16-5-6-16)28(35)27-23(32)3-2-4-24(27)33/h2-4,7-12,16,18,39H,5-6,13-15,35H2,1H3,(H,37,38)
InChIKeySLSUYHSNXBWBCC-UHFFFAOYSA-N
MW616.93 g/mol
LogP6.85
Rot. Bonds10

About 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid

3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid (PubChem CID 147604908) has the molecular formula C31H28Cl3NO6 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid
PubChem CID147604908
Molecular FormulaC31H28Cl3NO6
Molecular Weight616.93 g/mol
Exact Mass615.10
IUPAC Name3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1C1CC(O)(c2ccc(OCC(C(=O)C3CC3)=C(N)c3c(Cl)cccc3Cl)cc2Cl)C1
InChIInChI=1S/C31H28Cl3NO6/c1-40-26-10-7-17(30(37)38)11-20(26)18-13-31(39,14-18)22-9-8-19(12-25(22)34)41-15-21(29(36)16-5-6-16)28(35)27-23(32)3-2-4-24(27)33/h2-4,7-12,16,18,39H,5-6,13-15,35H2,1H3,(H,37,38)
InChIKeySLSUYHSNXBWBCC-UHFFFAOYSA-N
XLogP6.85
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid (CID 147604908) is 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1C1CC(O)(c2ccc(OCC(C(=O)C3CC3)=C(N)c3c(Cl)cccc3Cl)cc2Cl)C1.
What is the InChIKey of 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid?
The InChIKey is SLSUYHSNXBWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3NO6/c1-40-26-10-7-17(30(37)38)11-20(26)18-13-31(39,14-18)22-9-8-19(12-25(22)34)41-15-21(29(36)16-5-6-16)28(35)27-23(32)3-2-4-24(27)33/h2-4,7-12,16,18,39H,5-6,13-15,35H2,1H3,(H,37,38).
What are the key properties of 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid?
3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid has a molecular weight of 616.93 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-amino-2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)prop-2-enoxy]-2-chlorophenyl]-3-hydroxycyclobutyl]-4-methoxybenzoic acid is sourced from PubChem (CID 147604908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).