2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one

C47H52O6 — CID 76724952

IUPAC2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(CCC=C(C)CCC=C(C)CCC=C(C)C)ccc3c(=O)c2OCc2ccccc2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C47H52O6/c1-33(2)16-13-17-34(3)18-14-19-35(4)20-15-25-36-26-27-40-41(28-36)53-45(47(44(40)48)52-32-38-23-11-8-12-24-38)39-29-42(49-5)46(43(30-39)50-6)51-31-37-21-9-7-10-22-37/h7-12,16,18,20-24,26-30H,13-15,17,19,25,31-32H2,1-6H3
InChIKeyMENOGGLZWKSVDM-UHFFFAOYSA-N
MW712.93 g/mol
LogP11.99
Rot. Bonds18

About 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one

2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one (PubChem CID 76724952) has the molecular formula C47H52O6 and a molecular weight of 712.93 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one.

Molecular Properties

Compound Name2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one
PubChem CID76724952
Molecular FormulaC47H52O6
Molecular Weight712.93 g/mol
Exact Mass712.38
IUPAC Name2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(CCC=C(C)CCC=C(C)CCC=C(C)C)ccc3c(=O)c2OCc2ccccc2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C47H52O6/c1-33(2)16-13-17-34(3)18-14-19-35(4)20-15-25-36-26-27-40-41(28-36)53-45(47(44(40)48)52-32-38-23-11-8-12-24-38)39-29-42(49-5)46(43(30-39)50-6)51-31-37-21-9-7-10-22-37/h7-12,16,18,20-24,26-30H,13-15,17,19,25,31-32H2,1-6H3
InChIKeyMENOGGLZWKSVDM-UHFFFAOYSA-N
XLogP11.99
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 59539942
3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 89140119
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
CID 139717739
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
2-(3-methylphenyl)-3-phenylmethoxychromen-4-one
CID 175470082
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
CID 139711952
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one?
The IUPAC name of 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one (CID 76724952) is 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one.
What is the SMILES notation for 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one?
The canonical SMILES for 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one is COc1cc(-c2oc3cc(CCC=C(C)CCC=C(C)CCC=C(C)C)ccc3c(=O)c2OCc2ccccc2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one?
The InChIKey is MENOGGLZWKSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O6/c1-33(2)16-13-17-34(3)18-14-19-35(4)20-15-25-36-26-27-40-41(28-36)53-45(47(44(40)48)52-32-38-23-11-8-12-24-38)39-29-42(49-5)46(43(30-39)50-6)51-31-37-21-9-7-10-22-37/h7-12,16,18,20-24,26-30H,13-15,17,19,25,31-32H2,1-6H3.
What are the key properties of 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one?
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one has a molecular weight of 712.93 g/mol, XLogP of 11.99, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one is sourced from PubChem (CID 76724952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).