4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one

C20H18O4 — CID 904800

IUPAC4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
SMILESCCC(=O)c1c(OCc2ccccc2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C20H18O4/c1-3-16(21)19-17(23-12-14-7-5-4-6-8-14)10-9-15-13(2)11-18(22)24-20(15)19/h4-11H,3,12H2,1-2H3
InChIKeySJIDCJHSYOPPFW-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.27
Rot. Bonds5

About 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one

4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one (PubChem CID 904800) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one.

Molecular Properties

Compound Name4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
PubChem CID904800
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
SMILESCCC(=O)c1c(OCc2ccccc2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C20H18O4/c1-3-16(21)19-17(23-12-14-7-5-4-6-8-14)10-9-15-13(2)11-18(22)24-20(15)19/h4-11H,3,12H2,1-2H3
InChIKeySJIDCJHSYOPPFW-UHFFFAOYSA-N
XLogP4.27
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
7-[(3-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one
CID 969830
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
7-[(2-ethoxyphenyl)methoxy]-4,8-dimethylchromen-2-one
CID 8563743
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
N-(2-fluorophenyl)-2,3-dimethyl-4-oxo-7-phenylmethoxychromene-8-carboxamide
CID 155387963
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
CID 102381033

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one?
The IUPAC name of 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one (CID 904800) is 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one.
What is the SMILES notation for 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one?
The canonical SMILES for 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one is CCC(=O)c1c(OCc2ccccc2)ccc2c(C)cc(=O)oc12.
What is the InChIKey of 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one?
The InChIKey is SJIDCJHSYOPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-16(21)19-17(23-12-14-7-5-4-6-8-14)10-9-15-13(2)11-18(22)24-20(15)19/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one?
4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one is sourced from PubChem (CID 904800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).