N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C24H22ClNO4 — CID 23606077

IUPACN-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2cc3oc(=O)c(CCC(=O)NCc4cccc(Cl)c4)c(C)c3cc2c1C
InChIInChI=1S/C24H22ClNO4/c1-13-15(3)29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)7-8-23(27)26-12-16-5-4-6-17(25)9-16/h4-6,9-11H,7-8,12H2,1-3H3,(H,26,27)
InChIKeyZLJZXUJDLRNKPV-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.37
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 23606077) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID23606077
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC NameN-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2cc3oc(=O)c(CCC(=O)NCc4cccc(Cl)c4)c(C)c3cc2c1C
InChIInChI=1S/C24H22ClNO4/c1-13-15(3)29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)7-8-23(27)26-12-16-5-4-6-17(25)9-16/h4-6,9-11H,7-8,12H2,1-3H3,(H,26,27)
InChIKeyZLJZXUJDLRNKPV-UHFFFAOYSA-N
XLogP5.37
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 23606121
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 23606120
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524850
N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 40816550
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 24549586
(2S)-4-[(R)-methylsulfinyl]-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 28923826

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 23606077) is N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1oc2cc3oc(=O)c(CCC(=O)NCc4cccc(Cl)c4)c(C)c3cc2c1C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is ZLJZXUJDLRNKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-13-15(3)29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)7-8-23(27)26-12-16-5-4-6-17(25)9-16/h4-6,9-11H,7-8,12H2,1-3H3,(H,26,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 423.90 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 23606077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).