(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H22O8 — CID 3991487

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc2c(COC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C23H22O8/c1-26-16-6-7-17-15(11-22(25)31-18(17)12-16)13-30-21(24)8-5-14-9-19(27-2)23(29-4)20(10-14)28-3/h5-12H,13H2,1-4H3
InChIKeyIDIYZOGLWUETBB-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.58
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 3991487) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID3991487
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc2c(COC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C23H22O8/c1-26-16-6-7-17-15(11-22(25)31-18(17)12-16)13-30-21(24)8-5-14-9-19(27-2)23(29-4)20(10-14)28-3/h5-12H,13H2,1-4H3
InChIKeyIDIYZOGLWUETBB-UHFFFAOYSA-N
XLogP3.58
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.58
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'}

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4693748
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
7-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromen-2-one
CID 46887465
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride
CID 45260777
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 6273303
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 3991487) is (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1ccc2c(COC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is IDIYZOGLWUETBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8/c1-26-16-6-7-17-15(11-22(25)31-18(17)12-16)13-30-21(24)8-5-14-9-19(27-2)23(29-4)20(10-14)28-3/h5-12H,13H2,1-4H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 426.42 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3991487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).