6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide

C26H19BrFN3O5 — CID 121062024

IUPAC6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19BrFN3O5/c27-18-5-10-22-17(13-18)14-21(26(35)36-22)25(34)30-12-11-29-23(32)15-3-8-20(9-4-15)31-24(33)16-1-6-19(28)7-2-16/h1-10,13-14H,11-12H2,(H,29,32)(H,30,34)(H,31,33)
InChIKeyQHUZQVVWSVRGCA-UHFFFAOYSA-N
MW552.36 g/mol
LogP4.11
Rot. Bonds7

About 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide

6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 121062024) has the molecular formula C26H19BrFN3O5 and a molecular weight of 552.36 g/mol. Its IUPAC name is 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide
PubChem CID121062024
Molecular FormulaC26H19BrFN3O5
Molecular Weight552.36 g/mol
Exact Mass551.05
IUPAC Name6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19BrFN3O5/c27-18-5-10-22-17(13-18)14-21(26(35)36-22)25(34)30-12-11-29-23(32)15-3-8-20(9-4-15)31-24(33)16-1-6-19(28)7-2-16/h1-10,13-14H,11-12H2,(H,29,32)(H,30,34)(H,31,33)
InChIKeyQHUZQVVWSVRGCA-UHFFFAOYSA-N
XLogP4.11
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.36
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19171830
6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
CID 3803342
N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-2-oxochromene-3-carboxamide
CID 121062400
N-ethyl-6-fluoro-2-oxochromene-3-carboxamide
CID 110486838
4-[(4-fluorobenzoyl)amino]-N-[2-[(4-iodobenzoyl)amino]ethyl]benzamide
CID 121062019
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
N'-(6-bromo-2-oxochromene-3-carbonyl)pyridine-4-carbohydrazide
CID 1039196

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide (CID 121062024) is 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide is O=C(NCCNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is QHUZQVVWSVRGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFN3O5/c27-18-5-10-22-17(13-18)14-21(26(35)36-22)25(34)30-12-11-29-23(32)15-3-8-20(9-4-15)31-24(33)16-1-6-19(28)7-2-16/h1-10,13-14H,11-12H2,(H,29,32)(H,30,34)(H,31,33).
What are the key properties of 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide?
6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 552.36 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121062024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).