(3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate

C28H21Cl2NO5 — CID 23121812

IUPAC(3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate
SMILESNc1cccc(C(=O)OC(=O)c2cc(OCc3ccccc3Cl)cc(OCc3ccccc3Cl)c2)c1
InChIInChI=1S/C28H21Cl2NO5/c29-25-10-3-1-6-19(25)16-34-23-13-21(28(33)36-27(32)18-8-5-9-22(31)12-18)14-24(15-23)35-17-20-7-2-4-11-26(20)30/h1-15H,16-17,31H2
InChIKeyNUQPGMFLGOKCSD-UHFFFAOYSA-N
MW522.38 g/mol
LogP6.73
Rot. Bonds8

About (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate

(3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate (PubChem CID 23121812) has the molecular formula C28H21Cl2NO5 and a molecular weight of 522.38 g/mol. Its IUPAC name is (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name(3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate
PubChem CID23121812
Molecular FormulaC28H21Cl2NO5
Molecular Weight522.38 g/mol
Exact Mass521.08
IUPAC Name(3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate
SMILESNc1cccc(C(=O)OC(=O)c2cc(OCc3ccccc3Cl)cc(OCc3ccccc3Cl)c2)c1
InChIInChI=1S/C28H21Cl2NO5/c29-25-10-3-1-6-19(25)16-34-23-13-21(28(33)36-27(32)18-8-5-9-22(31)12-18)14-24(15-23)35-17-20-7-2-4-11-26(20)30/h1-15H,16-17,31H2
InChIKeyNUQPGMFLGOKCSD-UHFFFAOYSA-N
XLogP6.73
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methoxy]aniline
CID 23010255
3-[(2-chlorophenyl)methoxy]-N,N-dimethylbenzamide
CID 13176467
1-[3-[(2-chlorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanone
CID 83952238
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
azepan-1-yl-[3-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 100749219
3-[(2-chlorophenyl)methoxy]-5-fluoroaniline
CID 80752307
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
3-[(2-chlorophenyl)methoxy]-N-prop-2-enylbenzamide
CID 30155712
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
N-(5-amino-2-pyridinyl)-3-[(2-chlorophenyl)methoxy]-5-[(2-cyanophenyl)methoxy]benzamide
CID 23124061
[4-[(2-chlorophenyl)methoxy]phenyl]methanamine;oxalic acid
CID 122170235

Frequently Asked Questions

What is the IUPAC name of (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate?
The IUPAC name of (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate (CID 23121812) is (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate?
The canonical SMILES for (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate is Nc1cccc(C(=O)OC(=O)c2cc(OCc3ccccc3Cl)cc(OCc3ccccc3Cl)c2)c1.
What is the InChIKey of (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate?
The InChIKey is NUQPGMFLGOKCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO5/c29-25-10-3-1-6-19(25)16-34-23-13-21(28(33)36-27(32)18-8-5-9-22(31)12-18)14-24(15-23)35-17-20-7-2-4-11-26(20)30/h1-15H,16-17,31H2.
What are the key properties of (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate?
(3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate has a molecular weight of 522.38 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminobenzoyl) 3,5-bis[(2-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 23121812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).