(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C23H18O8 — CID 25096975

IUPAC(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1OC(C)=O
InChIInChI=1S/C23H18O8/c1-13-10-23(27)31-20-12-17(6-7-18(13)20)30-22(26)9-5-16-4-8-19(28-14(2)24)21(11-16)29-15(3)25/h4-12H,1-3H3/b9-5+
InChIKeyKOJIFCYTGFKMKH-WEVVVXLNSA-N
MW422.39 g/mol
LogP3.57
Rot. Bonds5

About (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 25096975) has the molecular formula C23H18O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID25096975
Molecular FormulaC23H18O8
Molecular Weight422.39 g/mol
Exact Mass422.10
IUPAC Name(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1OC(C)=O
InChIInChI=1S/C23H18O8/c1-13-10-23(27)31-20-12-17(6-7-18(13)20)30-22(26)9-5-16-4-8-19(28-14(2)24)21(11-16)29-15(3)25/h4-12H,1-3H3/b9-5+
InChIKeyKOJIFCYTGFKMKH-WEVVVXLNSA-N
XLogP3.57
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
(4-methyl-2-oxochromen-7-yl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207707
(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 16591388
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19227439
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 142723711
[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
CID 162879298
(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7917069

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 25096975) is (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1OC(C)=O.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is KOJIFCYTGFKMKH-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H18O8/c1-13-10-23(27)31-20-12-17(6-7-18(13)20)30-22(26)9-5-16-4-8-19(28-14(2)24)21(11-16)29-15(3)25/h4-12H,1-3H3/b9-5+.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 422.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 25096975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).