5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid

C64H62BBrCl2N2O10 — CID 161382820

IUPAC5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid
SMILESCc1ccc(CC(=O)Nc2cc(-c3ccc(Cl)c(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1.Cc1ccc(CC(=O)Nc2cc(Br)ccc2Oc2ccccc2C(C)(C)C)cc1.O=C(O)c1cc(B(O)O)ccc1Cl
InChIInChI=1S/C32H30ClNO4.C25H26BrNO2.C7H6BClO4/c1-20-9-11-21(12-10-20)17-30(35)34-27-19-23(22-13-15-26(33)24(18-22)31(36)37)14-16-29(27)38-28-8-6-5-7-25(28)32(2,3)4;1-17-9-11-18(12-10-17)15-24(28)27-21-16-19(26)13-14-23(21)29-22-8-6-5-7-20(22)25(2,3)4;9-6-2-1-4(8(12)13)3-5(6)7(10)11/h5-16,18-19H,17H2,1-4H3,(H,34,35)(H,36,37);5-14,16H,15H2,1-4H3,(H,27,28);1-3,12-13H,(H,10,11)
InChIKeyVRYDJIUGTZMMJH-UHFFFAOYSA-N
MW1180.83 g/mol
LogP15.03
Rot. Bonds14

About 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid

5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid (PubChem CID 161382820) has the molecular formula C64H62BBrCl2N2O10 and a molecular weight of 1180.83 g/mol. Its IUPAC name is 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid
PubChem CID161382820
Molecular FormulaC64H62BBrCl2N2O10
Molecular Weight1180.83 g/mol
Exact Mass1178.31
IUPAC Name5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid
SMILESCc1ccc(CC(=O)Nc2cc(-c3ccc(Cl)c(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1.Cc1ccc(CC(=O)Nc2cc(Br)ccc2Oc2ccccc2C(C)(C)C)cc1.O=C(O)c1cc(B(O)O)ccc1Cl
InChIInChI=1S/C32H30ClNO4.C25H26BrNO2.C7H6BClO4/c1-20-9-11-21(12-10-20)17-30(35)34-27-19-23(22-13-15-26(33)24(18-22)31(36)37)14-16-29(27)38-28-8-6-5-7-25(28)32(2,3)4;1-17-9-11-18(12-10-17)15-24(28)27-21-16-19(26)13-14-23(21)29-22-8-6-5-7-20(22)25(2,3)4;9-6-2-1-4(8(12)13)3-5(6)7(10)11/h5-16,18-19H,17H2,1-4H3,(H,34,35)(H,36,37);5-14,16H,15H2,1-4H3,(H,27,28);1-3,12-13H,(H,10,11)
InChIKeyVRYDJIUGTZMMJH-UHFFFAOYSA-N
XLogP15.03
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.83
LogP ≤ 515.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid with MolForge

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Related Compounds

4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121332744
3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332661
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
CID 121332658
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636
N-(5-bromo-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 55905124
5-bromo-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114896080
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
N-(4-bromo-2-chlorophenyl)-2-(4-bromophenyl)acetamide
CID 7924446
2-(4-acetamidophenyl)-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide
CID 18195978
2-bromo-4-(2-tert-butylphenoxy)benzoic acid
CID 107282419

Frequently Asked Questions

What is the IUPAC name of 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid?
The IUPAC name of 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid (CID 161382820) is 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid is Cc1ccc(CC(=O)Nc2cc(-c3ccc(Cl)c(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1.Cc1ccc(CC(=O)Nc2cc(Br)ccc2Oc2ccccc2C(C)(C)C)cc1.O=C(O)c1cc(B(O)O)ccc1Cl.
What is the InChIKey of 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid?
The InChIKey is VRYDJIUGTZMMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO4.C25H26BrNO2.C7H6BClO4/c1-20-9-11-21(12-10-20)17-30(35)34-27-19-23(22-13-15-26(33)24(18-22)31(36)37)14-16-29(27)38-28-8-6-5-7-25(28)32(2,3)4;1-17-9-11-18(12-10-17)15-24(28)27-21-16-19(26)13-14-23(21)29-22-8-6-5-7-20(22)25(2,3)4;9-6-2-1-4(8(12)13)3-5(6)7(10)11/h5-16,18-19H,17H2,1-4H3,(H,34,35)(H,36,37);5-14,16H,15H2,1-4H3,(H,27,28);1-3,12-13H,(H,10,11).
What are the key properties of 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid?
5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid has a molecular weight of 1180.83 g/mol, XLogP of 15.03, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid is sourced from PubChem (CID 161382820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).