N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide

C24H24N2O5 — CID 87589718

IUPACN-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1c(OC)ccc2cc(C(=O)Nc3ccc(C4(NC(C)=O)CC4)cc3)c(=O)oc12
InChIInChI=1S/C24H24N2O5/c1-4-18-20(30-3)10-5-15-13-19(23(29)31-21(15)18)22(28)25-17-8-6-16(7-9-17)24(11-12-24)26-14(2)27/h5-10,13H,4,11-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHOHVNUJMRBFHRA-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.74
Rot. Bonds6

About N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide

N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 87589718) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID87589718
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC NameN-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1c(OC)ccc2cc(C(=O)Nc3ccc(C4(NC(C)=O)CC4)cc3)c(=O)oc12
InChIInChI=1S/C24H24N2O5/c1-4-18-20(30-3)10-5-15-13-19(23(29)31-21(15)18)22(28)25-17-8-6-16(7-9-17)24(11-12-24)26-14(2)27/h5-10,13H,4,11-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHOHVNUJMRBFHRA-UHFFFAOYSA-N
XLogP3.74
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(aminomethyl)cyclopropyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87589261
N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589202
8-ethyl-7-methoxy-2-oxo-N-(4-pyrrolidin-2-ylphenyl)chromene-3-carboxamide
CID 24994979
N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 173114860
8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 87272074
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276
N-[4-(2-amino-1-hydroxyethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87590541
N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 87690725
N-[4-(aminomethyl)-3-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 24763189
N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87684672
N-(4-hydroxy-2-methylphenyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932448

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide (CID 87589718) is N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide is CCc1c(OC)ccc2cc(C(=O)Nc3ccc(C4(NC(C)=O)CC4)cc3)c(=O)oc12.
What is the InChIKey of N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is HOHVNUJMRBFHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-4-18-20(30-3)10-5-15-13-19(23(29)31-21(15)18)22(28)25-17-8-6-16(7-9-17)24(11-12-24)26-14(2)27/h5-10,13H,4,11-12H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 87589718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).