1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one

C36H46O7 — CID 139924976

IUPAC1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H46O7/c1-35(2,3)34(37)22-40-28-15-11-26(12-16-28)9-7-8-10-32-31-20-19-30(43-25-39-6)21-33(31)41-23-36(32,4)27-13-17-29(18-14-27)42-24-38-5/h11-21,32H,7-10,22-25H2,1-6H3
InChIKeyKLLYOCLTSCVIHM-UHFFFAOYSA-N
MW590.76 g/mol
LogP7.49
Rot. Bonds15

About 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one

1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 139924976) has the molecular formula C36H46O7 and a molecular weight of 590.76 g/mol. Its IUPAC name is 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one
PubChem CID139924976
Molecular FormulaC36H46O7
Molecular Weight590.76 g/mol
Exact Mass590.32
IUPAC Name1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H46O7/c1-35(2,3)34(37)22-40-28-15-11-26(12-16-28)9-7-8-10-32-31-20-19-30(43-25-39-6)21-33(31)41-23-36(32,4)27-13-17-29(18-14-27)42-24-38-5/h11-21,32H,7-10,22-25H2,1-6H3
InChIKeyKLLYOCLTSCVIHM-UHFFFAOYSA-N
XLogP7.49
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one (CID 139924976) is 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OCC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is KLLYOCLTSCVIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O7/c1-35(2,3)34(37)22-40-28-15-11-26(12-16-28)9-7-8-10-32-31-20-19-30(43-25-39-6)21-33(31)41-23-36(32,4)27-13-17-29(18-14-27)42-24-38-5/h11-21,32H,7-10,22-25H2,1-6H3.
What are the key properties of 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one?
1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 590.76 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 139924976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).