4-butyl-8-methyl-7-phenylmethoxychromen-2-one

C21H22O3 — CID 2902407

IUPAC4-butyl-8-methyl-7-phenylmethoxychromen-2-one
SMILESCCCCc1cc(=O)oc2c(C)c(OCc3ccccc3)ccc12
InChIInChI=1S/C21H22O3/c1-3-4-10-17-13-20(22)24-21-15(2)19(12-11-18(17)21)23-14-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3
InChIKeyYELVOOSBKZTSTN-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.02
Rot. Bonds6

About 4-butyl-8-methyl-7-phenylmethoxychromen-2-one

4-butyl-8-methyl-7-phenylmethoxychromen-2-one (PubChem CID 2902407) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-butyl-8-methyl-7-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name4-butyl-8-methyl-7-phenylmethoxychromen-2-one
PubChem CID2902407
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-butyl-8-methyl-7-phenylmethoxychromen-2-one
SMILESCCCCc1cc(=O)oc2c(C)c(OCc3ccccc3)ccc12
InChIInChI=1S/C21H22O3/c1-3-4-10-17-13-20(22)24-21-15(2)19(12-11-18(17)21)23-14-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3
InChIKeyYELVOOSBKZTSTN-UHFFFAOYSA-N
XLogP5.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
7-[(4-ethenylphenyl)methoxy]-4-ethyl-8-methylchromen-2-one
CID 883551
8-methyl-7-[(E)-3-phenylprop-2-enoxy]-4-propylchromen-2-one
CID 2299144
4-ethyl-7-[(2-fluorophenyl)methoxy]-8-methylchromen-2-one
CID 881970
8-methyl-7-prop-2-enoxy-4-propylchromen-2-one
CID 23459774
7-[(3,4-dichlorophenyl)methoxy]-4-ethyl-8-methylchromen-2-one
CID 2299030
7-[(3-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one
CID 969830
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
(8-methyl-2-oxo-4-propylchromen-7-yl) furan-2-carboxylate
CID 906606
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991

Frequently Asked Questions

What is the IUPAC name of 4-butyl-8-methyl-7-phenylmethoxychromen-2-one?
The IUPAC name of 4-butyl-8-methyl-7-phenylmethoxychromen-2-one (CID 2902407) is 4-butyl-8-methyl-7-phenylmethoxychromen-2-one.
What is the SMILES notation for 4-butyl-8-methyl-7-phenylmethoxychromen-2-one?
The canonical SMILES for 4-butyl-8-methyl-7-phenylmethoxychromen-2-one is CCCCc1cc(=O)oc2c(C)c(OCc3ccccc3)ccc12.
What is the InChIKey of 4-butyl-8-methyl-7-phenylmethoxychromen-2-one?
The InChIKey is YELVOOSBKZTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-4-10-17-13-20(22)24-21-15(2)19(12-11-18(17)21)23-14-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3.
What are the key properties of 4-butyl-8-methyl-7-phenylmethoxychromen-2-one?
4-butyl-8-methyl-7-phenylmethoxychromen-2-one has a molecular weight of 322.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8-methyl-7-phenylmethoxychromen-2-one is sourced from PubChem (CID 2902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).