N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide

C40H35NO6 — CID 142651046

IUPACN-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(C)cc2c(=O)c(OCc3ccccc3)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12
InChIInChI=1S/C40H35NO6/c1-27-21-33-37(43)40(46-26-31-17-11-6-12-18-31)38(47-39(33)34(22-27)41(3)28(2)42)32-19-20-35(44-24-29-13-7-4-8-14-29)36(23-32)45-25-30-15-9-5-10-16-30/h4-23H,24-26H2,1-3H3
InChIKeyLFHGNWDJCLVUED-UHFFFAOYSA-N
MW625.72 g/mol
LogP8.49
Rot. Bonds11

About N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide

N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide (PubChem CID 142651046) has the molecular formula C40H35NO6 and a molecular weight of 625.72 g/mol. Its IUPAC name is N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide
PubChem CID142651046
Molecular FormulaC40H35NO6
Molecular Weight625.72 g/mol
Exact Mass625.25
IUPAC NameN-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(C)cc2c(=O)c(OCc3ccccc3)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12
InChIInChI=1S/C40H35NO6/c1-27-21-33-37(43)40(46-26-31-17-11-6-12-18-31)38(47-39(33)34(22-27)41(3)28(2)42)32-19-20-35(44-24-29-13-7-4-8-14-29)36(23-32)45-25-30-15-9-5-10-16-30/h4-23H,24-26H2,1-3H3
InChIKeyLFHGNWDJCLVUED-UHFFFAOYSA-N
XLogP8.49
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide?
The IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide (CID 142651046) is N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide?
The canonical SMILES for N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide is CC(=O)N(C)c1cc(C)cc2c(=O)c(OCc3ccccc3)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12.
What is the InChIKey of N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide?
The InChIKey is LFHGNWDJCLVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO6/c1-27-21-33-37(43)40(46-26-31-17-11-6-12-18-31)38(47-39(33)34(22-27)41(3)28(2)42)32-19-20-35(44-24-29-13-7-4-8-14-29)36(23-32)45-25-30-15-9-5-10-16-30/h4-23H,24-26H2,1-3H3.
What are the key properties of N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide?
N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide has a molecular weight of 625.72 g/mol, XLogP of 8.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(phenylmethoxy)phenyl]-6-methyl-4-oxo-3-phenylmethoxychromen-8-yl]-N-methylacetamide is sourced from PubChem (CID 142651046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).