2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid

C33H30N4O10 — CID 20733361

IUPAC2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid
SMILESCCc1cc(Cc2ccc(NC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])c(CC)c2)ccc1NOCc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C33H30N4O10/c1-3-21-16-19(11-13-26(21)34-31(38)30-24(33(41)42)8-6-10-29(30)37(45)46)15-20-12-14-27(22(4-2)17-20)35-47-18-25-23(32(39)40)7-5-9-28(25)36(43)44/h5-14,16-17,35H,3-4,15,18H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)
InChIKeyBGBLSTJEHLTMRA-UHFFFAOYSA-N
MW642.62 g/mol
LogP6.41
Rot. Bonds14

About 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid

2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid (PubChem CID 20733361) has the molecular formula C33H30N4O10 and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid
PubChem CID20733361
Molecular FormulaC33H30N4O10
Molecular Weight642.62 g/mol
Exact Mass642.20
IUPAC Name2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid
SMILESCCc1cc(Cc2ccc(NC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])c(CC)c2)ccc1NOCc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C33H30N4O10/c1-3-21-16-19(11-13-26(21)34-31(38)30-24(33(41)42)8-6-10-29(30)37(45)46)15-20-12-14-27(22(4-2)17-20)35-47-18-25-23(32(39)40)7-5-9-28(25)36(43)44/h5-14,16-17,35H,3-4,15,18H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)
InChIKeyBGBLSTJEHLTMRA-UHFFFAOYSA-N
XLogP6.41
TPSA211.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
CID 59936103
2-[[3-[3-[[2-(hydroperoxymethyl)-6-nitrophenyl]methoxyamino]phenoxy]sulfinylphenyl]carbamoyl]-3-nitrobenzoic acid
CID 59936134
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
CID 70569621
CID 70569621
2-ethyl-3-nitrobenzoate
CID 21114937
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
CID 54707581
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid (CID 20733361) is 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid is CCc1cc(Cc2ccc(NC(=O)c3c(C(=O)O)cccc3[N+](=O)[O-])c(CC)c2)ccc1NOCc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid?
The InChIKey is BGBLSTJEHLTMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O10/c1-3-21-16-19(11-13-26(21)34-31(38)30-24(33(41)42)8-6-10-29(30)37(45)46)15-20-12-14-27(22(4-2)17-20)35-47-18-25-23(32(39)40)7-5-9-28(25)36(43)44/h5-14,16-17,35H,3-4,15,18H2,1-2H3,(H,34,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid?
2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid has a molecular weight of 642.62 g/mol, XLogP of 6.41, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(2-carboxy-6-nitrobenzoyl)amino]-3-ethylphenyl]methyl]-2-ethylanilino]oxymethyl]-3-nitrobenzoic acid is sourced from PubChem (CID 20733361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).