3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate

C50H58Cl2N2O11 — CID 159957850

IUPAC3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC3CCCC3)c(OC3CCCC3)c2)cc1.O=C(O)c1cc(Cl)c(OC2CCCC2)c(OC2CCCC2)c1
InChIInChI=1S/C25H28ClNO5.C17H21ClO4.C8H9NO2/c1-30-25(29)16-10-12-18(13-11-16)27-24(28)17-14-21(26)23(32-20-8-4-5-9-20)22(15-17)31-19-6-2-3-7-19;18-14-9-11(17(19)20)10-15(21-12-5-1-2-6-12)16(14)22-13-7-3-4-8-13;1-11-8(10)6-2-4-7(9)5-3-6/h10-15,19-20H,2-9H2,1H3,(H,27,28);9-10,12-13H,1-8H2,(H,19,20);2-5H,9H2,1H3
InChIKeyOCYFFWKHBOMEOQ-UHFFFAOYSA-N
MW933.92 g/mol
LogP11.76
Rot. Bonds13

About 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate

3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate (PubChem CID 159957850) has the molecular formula C50H58Cl2N2O11 and a molecular weight of 933.92 g/mol. Its IUPAC name is 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate.

Molecular Properties

Compound Name3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate
PubChem CID159957850
Molecular FormulaC50H58Cl2N2O11
Molecular Weight933.92 g/mol
Exact Mass932.34
IUPAC Name3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC3CCCC3)c(OC3CCCC3)c2)cc1.O=C(O)c1cc(Cl)c(OC2CCCC2)c(OC2CCCC2)c1
InChIInChI=1S/C25H28ClNO5.C17H21ClO4.C8H9NO2/c1-30-25(29)16-10-12-18(13-11-16)27-24(28)17-14-21(26)23(32-20-8-4-5-9-20)22(15-17)31-19-6-2-3-7-19;18-14-9-11(17(19)20)10-15(21-12-5-1-2-6-12)16(14)22-13-7-3-4-8-13;1-11-8(10)6-2-4-7(9)5-3-6/h10-15,19-20H,2-9H2,1H3,(H,27,28);9-10,12-13H,1-8H2,(H,19,20);2-5H,9H2,1H3
InChIKeyOCYFFWKHBOMEOQ-UHFFFAOYSA-N
XLogP11.76
TPSA181.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.92
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 162085692
lithium;3,5-dichloro-4-cyclopentyloxybenzoic acid;methyl 3,5-dichloro-4-cyclopentyloxybenzoate;hydroxide
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CID 17128645
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
3-cyclopentyloxy-N-(4-fluorophenyl)-4-methoxybenzamide
CID 10404302
2-(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)-2-oxoacetic acid
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4-amino-5-chloro-N-(4-cyclopentyloxyphenyl)-2-methoxybenzamide
CID 119714813
cyclohexyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate
CID 985959
3,5-dichloro-N-[4-(cyclopropylcarbamoyl)phenyl]-4-methoxybenzamide
CID 51300077

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate?
The IUPAC name of 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate (CID 159957850) is 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate.
What is the SMILES notation for 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate?
The canonical SMILES for 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate is COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC3CCCC3)c(OC3CCCC3)c2)cc1.O=C(O)c1cc(Cl)c(OC2CCCC2)c(OC2CCCC2)c1.
What is the InChIKey of 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate?
The InChIKey is OCYFFWKHBOMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5.C17H21ClO4.C8H9NO2/c1-30-25(29)16-10-12-18(13-11-16)27-24(28)17-14-21(26)23(32-20-8-4-5-9-20)22(15-17)31-19-6-2-3-7-19;18-14-9-11(17(19)20)10-15(21-12-5-1-2-6-12)16(14)22-13-7-3-4-8-13;1-11-8(10)6-2-4-7(9)5-3-6/h10-15,19-20H,2-9H2,1H3,(H,27,28);9-10,12-13H,1-8H2,(H,19,20);2-5H,9H2,1H3.
What are the key properties of 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate?
3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate has a molecular weight of 933.92 g/mol, XLogP of 11.76, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-dicyclopentyloxybenzoic acid;methyl 4-aminobenzoate;methyl 4-[(3-chloro-4,5-dicyclopentyloxybenzoyl)amino]benzoate is sourced from PubChem (CID 159957850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).