(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C30H28O5 — CID 3926946

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1C=C(C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12)c1ccccc1
InChIInChI=1S/C30H28O5/c1-19(2)24-17-25-23(16-29(31)35-28(25)14-20(24)3)18-34-30(32)26(21-10-6-5-7-11-21)15-22-12-8-9-13-27(22)33-4/h5-17,19H,18H2,1-4H3
InChIKeyZOWAXVSVTHJWBS-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.52
Rot. Bonds7

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 3926946) has the molecular formula C30H28O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID3926946
Molecular FormulaC30H28O5
Molecular Weight468.55 g/mol
Exact Mass468.19
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1C=C(C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12)c1ccccc1
InChIInChI=1S/C30H28O5/c1-19(2)24-17-25-23(16-29(31)35-28(25)14-20(24)3)18-34-30(32)26(21-10-6-5-7-11-21)15-22-12-8-9-13-27(22)33-4/h5-17,19H,18H2,1-4H3
InChIKeyZOWAXVSVTHJWBS-UHFFFAOYSA-N
XLogP6.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4996054
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 3926946) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1C=C(C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12)c1ccccc1.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is ZOWAXVSVTHJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O5/c1-19(2)24-17-25-23(16-29(31)35-28(25)14-20(24)3)18-34-30(32)26(21-10-6-5-7-11-21)15-22-12-8-9-13-27(22)33-4/h5-17,19H,18H2,1-4H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 468.55 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 3926946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).