(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H20O6 — CID 19172103

IUPAC(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIInChI=1S/C22H20O6/c1-4-26-18-9-5-15(12-20(18)25-3)6-10-21(23)27-16-7-8-17-14(2)11-22(24)28-19(17)13-16/h5-13H,4H2,1-3H3/b10-6+
InChIKeyYDVCYZZNYFOEBY-UXBLZVDNSA-N
MW380.40 g/mol
LogP4.13
Rot. Bonds6

About (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 19172103) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID19172103
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIInChI=1S/C22H20O6/c1-4-26-18-9-5-15(12-20(18)25-3)6-10-21(23)27-16-7-8-17-14(2)11-22(24)28-19(17)13-16/h5-13H,4H2,1-3H3/b10-6+
InChIKeyYDVCYZZNYFOEBY-UXBLZVDNSA-N
XLogP4.13
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19227439
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(4-methyl-2-oxochromen-7-yl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207707
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19171238
(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 16591388
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 19172103) is (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1OC.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is YDVCYZZNYFOEBY-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H20O6/c1-4-26-18-9-5-15(12-20(18)25-3)6-10-21(23)27-16-7-8-17-14(2)11-22(24)28-19(17)13-16/h5-13H,4H2,1-3H3/b10-6+.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19172103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).