4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid

C46H40N4O11 — CID 139194868

IUPAC4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(OC)cc4OC)C(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C46H40N4O11/c1-58-39-23-13-33(41(25-39)60-3)27-48(45(53)31-9-21-38(22-10-31)50(56)57)36-17-7-29(8-18-36)43(51)47-35-15-5-30(6-16-35)44(52)49(37-19-11-32(12-20-37)46(54)55)28-34-14-24-40(59-2)26-42(34)61-4/h5-26H,27-28H2,1-4H3,(H,47,51)(H,54,55)
InChIKeyITOFFTUJHQQLJQ-UHFFFAOYSA-N
MW824.84 g/mol
LogP8.27
Rot. Bonds16

About 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid

4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid (PubChem CID 139194868) has the molecular formula C46H40N4O11 and a molecular weight of 824.84 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
PubChem CID139194868
Molecular FormulaC46H40N4O11
Molecular Weight824.84 g/mol
Exact Mass824.27
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(OC)cc4OC)C(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C46H40N4O11/c1-58-39-23-13-33(41(25-39)60-3)27-48(45(53)31-9-21-38(22-10-31)50(56)57)36-17-7-29(8-18-36)43(51)47-35-15-5-30(6-16-35)44(52)49(37-19-11-32(12-20-37)46(54)55)28-34-14-24-40(59-2)26-42(34)61-4/h5-26H,27-28H2,1-4H3,(H,47,51)(H,54,55)
InChIKeyITOFFTUJHQQLJQ-UHFFFAOYSA-N
XLogP8.27
TPSA187.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.84
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111297457
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
CID 134997009
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid (CID 139194868) is 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid is COc1ccc(CN(C(=O)c2ccc(NC(=O)c3ccc(N(Cc4ccc(OC)cc4OC)C(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is ITOFFTUJHQQLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4O11/c1-58-39-23-13-33(41(25-39)60-3)27-48(45(53)31-9-21-38(22-10-31)50(56)57)36-17-7-29(8-18-36)43(51)47-35-15-5-30(6-16-35)44(52)49(37-19-11-32(12-20-37)46(54)55)28-34-14-24-40(59-2)26-42(34)61-4/h5-26H,27-28H2,1-4H3,(H,47,51)(H,54,55).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid?
4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 824.84 g/mol, XLogP of 8.27, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 139194868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).