3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid

C30H30ClNO7 — CID 174800769

IUPAC3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
SMILESCN(C)C[C@H]1CCCC[C@]1(OC(=O)c1cccc(C(=O)O)c1)c1cccc(OC(=O)c2ccc(Cl)cc2O)c1
InChIInChI=1S/C30H30ClNO7/c1-32(2)18-22-9-3-4-14-30(22,39-28(36)20-8-5-7-19(15-20)27(34)35)21-10-6-11-24(16-21)38-29(37)25-13-12-23(31)17-26(25)33/h5-8,10-13,15-17,22,33H,3-4,9,14,18H2,1-2H3,(H,34,35)/t22-,30+/m1/s1
InChIKeyCSXCYAFKBKWQCW-RCRUUEGKSA-N
MW552.02 g/mol
LogP5.77
Rot. Bonds8

About 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid

3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid (PubChem CID 174800769) has the molecular formula C30H30ClNO7 and a molecular weight of 552.02 g/mol. Its IUPAC name is 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
PubChem CID174800769
Molecular FormulaC30H30ClNO7
Molecular Weight552.02 g/mol
Exact Mass551.17
IUPAC Name3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
SMILESCN(C)C[C@H]1CCCC[C@]1(OC(=O)c1cccc(C(=O)O)c1)c1cccc(OC(=O)c2ccc(Cl)cc2O)c1
InChIInChI=1S/C30H30ClNO7/c1-32(2)18-22-9-3-4-14-30(22,39-28(36)20-8-5-7-19(15-20)27(34)35)21-10-6-11-24(16-21)38-29(37)25-13-12-23(31)17-26(25)33/h5-8,10-13,15-17,22,33H,3-4,9,14,18H2,1-2H3,(H,34,35)/t22-,30+/m1/s1
InChIKeyCSXCYAFKBKWQCW-RCRUUEGKSA-N
XLogP5.77
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.02
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid?
The IUPAC name of 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid (CID 174800769) is 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid.
What is the SMILES notation for 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid?
The canonical SMILES for 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid is CN(C)C[C@H]1CCCC[C@]1(OC(=O)c1cccc(C(=O)O)c1)c1cccc(OC(=O)c2ccc(Cl)cc2O)c1.
What is the InChIKey of 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid?
The InChIKey is CSXCYAFKBKWQCW-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H30ClNO7/c1-32(2)18-22-9-3-4-14-30(22,39-28(36)20-8-5-7-19(15-20)27(34)35)21-10-6-11-24(16-21)38-29(37)25-13-12-23(31)17-26(25)33/h5-8,10-13,15-17,22,33H,3-4,9,14,18H2,1-2H3,(H,34,35)/t22-,30+/m1/s1.
What are the key properties of 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid?
3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid has a molecular weight of 552.02 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid is sourced from PubChem (CID 174800769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).