4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide

C31H36N4O8 — CID 54755977

IUPAC4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide
SMILESCCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3OC(C)C)cc2OC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H36N4O8/c1-7-19(6)43-28-16-22(10-13-25(28)35(39)40)31(38)34-24-12-9-21(15-27(24)42-18(4)5)30(37)33-23-11-8-20(29(32)36)14-26(23)41-17(2)3/h8-19H,7H2,1-6H3,(H2,32,36)(H,33,37)(H,34,38)
InChIKeyPAIQRBDLDDFWQU-UHFFFAOYSA-N
MW592.65 g/mol
LogP5.95
Rot. Bonds13

About 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide

4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide (PubChem CID 54755977) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide
PubChem CID54755977
Molecular FormulaC31H36N4O8
Molecular Weight592.65 g/mol
Exact Mass592.25
IUPAC Name4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide
SMILESCCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3OC(C)C)cc2OC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H36N4O8/c1-7-19(6)43-28-16-22(10-13-25(28)35(39)40)31(38)34-24-12-9-21(15-27(24)42-18(4)5)30(37)33-23-11-8-20(29(32)36)14-26(23)41-17(2)3/h8-19H,7H2,1-6H3,(H2,32,36)(H,33,37)(H,34,38)
InChIKeyPAIQRBDLDDFWQU-UHFFFAOYSA-N
XLogP5.95
TPSA172.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide;prop-2-enyl 4-[[4-[[4-[(2-aminoacetyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate;prop-2-enyl 4-[[4-[[4-[(2-aminoacetyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoate
CID 159751491
3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide
CID 159061267
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
4-[[3-(2-naphthalen-2-ylethoxy)-4-nitrobenzoyl]amino]-3-phenylmethoxybenzamide;4-[[3-(2-naphthalen-2-ylethoxy)-4-nitrobenzoyl]amino]-3-propan-2-yloxybenzamide;4-[[3-(2-naphthalen-2-ylethoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide
CID 159019503
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429
4-butan-2-yloxy-3-ethoxybenzamide
CID 6457722
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 161294357
4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid
CID 163744518
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
N-methyl-3-(4-nitro-3-propan-2-yloxyphenyl)pentan-2-amine
CID 83013252

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide?
The IUPAC name of 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide (CID 54755977) is 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide is CCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3OC(C)C)cc2OC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide?
The InChIKey is PAIQRBDLDDFWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-7-19(6)43-28-16-22(10-13-25(28)35(39)40)31(38)34-24-12-9-21(15-27(24)42-18(4)5)30(37)33-23-11-8-20(29(32)36)14-26(23)41-17(2)3/h8-19H,7H2,1-6H3,(H2,32,36)(H,33,37)(H,34,38).
What are the key properties of 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide?
4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide has a molecular weight of 592.65 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 54755977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).