[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate

C26H22O7 — CID 44963593

IUPAC[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(C)c(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)c1
InChIInChI=1S/C26H22O7/c1-15-20-10-9-19(32-25(27)17-6-5-7-18(12-17)29-2)14-22(20)33-26(28)24(15)16-8-11-21(30-3)23(13-16)31-4/h5-14H,1-4H3
InChIKeyJUIAYGQVOUGVAY-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.01
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate

[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate (PubChem CID 44963593) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
PubChem CID44963593
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(C)c(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)c1
InChIInChI=1S/C26H22O7/c1-15-20-10-9-19(32-25(27)17-6-5-7-18(12-17)29-2)14-22(20)33-26(28)24(15)16-8-11-21(30-3)23(13-16)31-4/h5-14H,1-4H3
InChIKeyJUIAYGQVOUGVAY-UHFFFAOYSA-N
XLogP5.01
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
(4-methyl-2-oxo-3-phenylchromen-7-yl) 2-methoxybenzoate
CID 44963548
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906880
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 44963701
3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163128837
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
3-(3,4-dimethoxyphenyl)-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 7198745

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate (CID 44963593) is [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(C)c(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)c1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate?
The InChIKey is JUIAYGQVOUGVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-15-20-10-9-19(32-25(27)17-6-5-7-18(12-17)29-2)14-22(20)33-26(28)24(15)16-8-11-21(30-3)23(13-16)31-4/h5-14H,1-4H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate?
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate has a molecular weight of 446.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 44963593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).