4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C23H16BrN3O6 — CID 1352158

IUPAC4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN3O6/c24-17-7-3-15(4-8-17)21(28)26-20(13-14-1-11-19(12-2-14)27(32)33)22(29)25-18-9-5-16(6-10-18)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)/b20-13+
InChIKeyMEZJKTNGSGYEKS-DEDYPNTBSA-N
MW510.30 g/mol
LogP4.47
Rot. Bonds7

About 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 1352158) has the molecular formula C23H16BrN3O6 and a molecular weight of 510.30 g/mol. Its IUPAC name is 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID1352158
Molecular FormulaC23H16BrN3O6
Molecular Weight510.30 g/mol
Exact Mass509.02
IUPAC Name4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN3O6/c24-17-7-3-15(4-8-17)21(28)26-20(13-14-1-11-19(12-2-14)27(32)33)22(29)25-18-9-5-16(6-10-18)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)/b20-13+
InChIKeyMEZJKTNGSGYEKS-DEDYPNTBSA-N
XLogP4.47
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 1352158) is 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is MEZJKTNGSGYEKS-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H16BrN3O6/c24-17-7-3-15(4-8-17)21(28)26-20(13-14-1-11-19(12-2-14)27(32)33)22(29)25-18-9-5-16(6-10-18)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)/b20-13+.
What are the key properties of 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 510.30 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-[(4-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1352158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).