N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide

C23H24ClNO3 — CID 4090791

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C23H24ClNO3/c1-4-14(3)15-6-8-16(9-7-15)20(5-2)25-22(26)19-13-17-12-18(24)10-11-21(17)28-23(19)27/h6-14,20H,4-5H2,1-3H3,(H,25,26)
InChIKeyBNMPHXCQZIQITG-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.84
Rot. Bonds6

About N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide (PubChem CID 4090791) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide
PubChem CID4090791
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C23H24ClNO3/c1-4-14(3)15-6-8-16(9-7-15)20(5-2)25-22(26)19-13-17-12-18(24)10-11-21(17)28-23(19)27/h6-14,20H,4-5H2,1-3H3,(H,25,26)
InChIKeyBNMPHXCQZIQITG-UHFFFAOYSA-N
XLogP5.84
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide (CID 4090791) is N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide?
The InChIKey is BNMPHXCQZIQITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-4-14(3)15-6-8-16(9-7-15)20(5-2)25-22(26)19-13-17-12-18(24)10-11-21(17)28-23(19)27/h6-14,20H,4-5H2,1-3H3,(H,25,26).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide has a molecular weight of 397.90 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butan-2-ylphenyl)propyl]-6-chloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).