N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide

C18H14ClNO3 — CID 694726

IUPACN-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14ClNO3/c19-14-6-3-4-12(10-14)8-9-20-17(21)15-11-13-5-1-2-7-16(13)23-18(15)22/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyQPFRMFSELCKUJB-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.42
Rot. Bonds4

About N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide

N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 694726) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID694726
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14ClNO3/c19-14-6-3-4-12(10-14)8-9-20-17(21)15-11-13-5-1-2-7-16(13)23-18(15)22/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyQPFRMFSELCKUJB-UHFFFAOYSA-N
XLogP3.42
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.42
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-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide (CID 694726) is N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide is O=C(NCCc1cccc(Cl)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is QPFRMFSELCKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-14-6-3-4-12(10-14)8-9-20-17(21)15-11-13-5-1-2-7-16(13)23-18(15)22/h1-7,10-11H,8-9H2,(H,20,21).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 327.77 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 694726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).