N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide

C20H18BrNO4 — CID 15998321

IUPACN-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C20H18BrNO4/c1-2-3-10-25-16-7-4-13(5-8-16)19(23)22-17-12-14-11-15(21)6-9-18(14)26-20(17)24/h4-9,11-12H,2-3,10H2,1H3,(H,22,23)
InChIKeyFITKBCASWABBHL-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.99
Rot. Bonds6

About N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide

N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide (PubChem CID 15998321) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide.

Molecular Properties

Compound NameN-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide
PubChem CID15998321
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC NameN-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C20H18BrNO4/c1-2-3-10-25-16-7-4-13(5-8-16)19(23)22-17-12-14-11-15(21)6-9-18(14)26-20(17)24/h4-9,11-12H,2-3,10H2,1H3,(H,22,23)
InChIKeyFITKBCASWABBHL-UHFFFAOYSA-N
XLogP4.99
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
N-(4-bromo-2-chlorophenyl)-4-propoxybenzamide
CID 8863043
5-bromo-2-[(4-propoxybenzoyl)amino]benzoic acid
CID 2258349
N-(4-bromo-2-iodophenyl)-4-propoxybenzamide
CID 3888317
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide
CID 3126595
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide?
The IUPAC name of N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide (CID 15998321) is N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide.
What is the SMILES notation for N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide?
The canonical SMILES for N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide?
The InChIKey is FITKBCASWABBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-2-3-10-25-16-7-4-13(5-8-16)19(23)22-17-12-14-11-15(21)6-9-18(14)26-20(17)24/h4-9,11-12H,2-3,10H2,1H3,(H,22,23).
What are the key properties of N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide?
N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide has a molecular weight of 416.27 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide is sourced from PubChem (CID 15998321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).