(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate

C27H24O4 — CID 7795348

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
SMILESCc1cc2oc(=O)cc(COC(=O)CC(c3ccccc3)c3ccccc3)c2cc1C
InChIInChI=1S/C27H24O4/c1-18-13-24-22(15-27(29)31-25(24)14-19(18)2)17-30-26(28)16-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3
InChIKeySMUIYXKQFUGLPP-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.68
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate (PubChem CID 7795348) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
PubChem CID7795348
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
SMILESCc1cc2oc(=O)cc(COC(=O)CC(c3ccccc3)c3ccccc3)c2cc1C
InChIInChI=1S/C27H24O4/c1-18-13-24-22(15-27(29)31-25(24)14-19(18)2)17-30-26(28)16-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3
InChIKeySMUIYXKQFUGLPP-UHFFFAOYSA-N
XLogP5.68
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.68
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate (CID 7795348) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate is Cc1cc2oc(=O)cc(COC(=O)CC(c3ccccc3)c3ccccc3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate?
The InChIKey is SMUIYXKQFUGLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-18-13-24-22(15-27(29)31-25(24)14-19(18)2)17-30-26(28)16-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate has a molecular weight of 412.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate is sourced from PubChem (CID 7795348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).