[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate

C28H30O9 — CID 56846842

IUPAC[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2Cc3c(OC)cc(OC)cc3OC2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C28H30O9/c1-30-18-9-7-8-16(10-18)28(29)37-25-15-20-21(32-3)13-19(31-2)14-22(20)36-26(25)17-11-23(33-4)27(35-6)24(12-17)34-5/h7-14,25-26H,15H2,1-6H3
InChIKeyVQUQGNHHKBQNRX-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.64
Rot. Bonds9

About [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate

[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate (PubChem CID 56846842) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
PubChem CID56846842
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2Cc3c(OC)cc(OC)cc3OC2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C28H30O9/c1-30-18-9-7-8-16(10-18)28(29)37-25-15-20-21(32-3)13-19(31-2)14-22(20)36-26(25)17-11-23(33-4)27(35-6)24(12-17)34-5/h7-14,25-26H,15H2,1-6H3
InChIKeyVQUQGNHHKBQNRX-UHFFFAOYSA-N
XLogP4.64
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate
CID 56846956
[(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 166633984
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 122179373
[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 53357909
[(2R,3R)-5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 139249204
[2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 163055685
[(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 122179388
[2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl] 3-hydroxy-4,5-dimethoxybenzoate
CID 53374507
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate
CID 162937159
[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 24827283
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
CID 166626927

Frequently Asked Questions

What is the IUPAC name of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate?
The IUPAC name of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate (CID 56846842) is [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate?
The canonical SMILES for [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC2Cc3c(OC)cc(OC)cc3OC2c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate?
The InChIKey is VQUQGNHHKBQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O9/c1-30-18-9-7-8-16(10-18)28(29)37-25-15-20-21(32-3)13-19(31-2)14-22(20)36-26(25)17-11-23(33-4)27(35-6)24(12-17)34-5/h7-14,25-26H,15H2,1-6H3.
What are the key properties of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate?
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate has a molecular weight of 510.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate is sourced from PubChem (CID 56846842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).