4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one

C27H26O8 — CID 11317561

IUPAC4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
SMILESCOc1cc(-c2cc(=O)oc3cc(OC)c(OC)c(OC)c23)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C27H26O8/c1-29-20-11-17(12-21(30-2)25(20)34-15-16-9-7-6-8-10-16)18-13-23(28)35-19-14-22(31-3)26(32-4)27(33-5)24(18)19/h6-14H,15H2,1-5H3
InChIKeyICHTYBMLXSGWMP-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.08
Rot. Bonds9

About 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one

4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one (PubChem CID 11317561) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one.

Molecular Properties

Compound Name4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
PubChem CID11317561
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
SMILESCOc1cc(-c2cc(=O)oc3cc(OC)c(OC)c(OC)c23)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C27H26O8/c1-29-20-11-17(12-21(30-2)25(20)34-15-16-9-7-6-8-10-16)18-13-23(28)35-19-14-22(31-3)26(32-4)27(33-5)24(18)19/h6-14H,15H2,1-5H3
InChIKeyICHTYBMLXSGWMP-UHFFFAOYSA-N
XLogP5.08
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-6-[(E)-2-methylbut-2-enoyl]-4-phenylchromen-2-one
CID 132533507
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540179
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
CID 19358648
4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one
CID 102417976
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
2,3-dimethoxy-5-(2-phenylmethoxyphenyl)phenol
CID 135026155
4-[3-[bis(phenylmethoxymethyl)phosphoryloxy]-4-methoxyphenyl]-6,7,8-trimethoxychromen-2-one
CID 89415314
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 110537997
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one?
The IUPAC name of 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one (CID 11317561) is 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one.
What is the SMILES notation for 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one?
The canonical SMILES for 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one is COc1cc(-c2cc(=O)oc3cc(OC)c(OC)c(OC)c23)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one?
The InChIKey is ICHTYBMLXSGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O8/c1-29-20-11-17(12-21(30-2)25(20)34-15-16-9-7-6-8-10-16)18-13-23(28)35-19-14-22(31-3)26(32-4)27(33-5)24(18)19/h6-14H,15H2,1-5H3.
What are the key properties of 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one?
4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one has a molecular weight of 478.50 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one is sourced from PubChem (CID 11317561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).