N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide

C27H27NO3 — CID 70907869

IUPACN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide
SMILESCOc1c(CN(C(=O)c2ccccc2C)c2ccccc2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C27H27NO3/c1-19-10-8-9-13-23(19)26(29)28(22-11-6-5-7-12-22)18-21-15-14-20-16-17-27(2,3)31-25(20)24(21)30-4/h5-17H,18H2,1-4H3
InChIKeyHUIBHQLXPJISMR-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.03
Rot. Bonds5

About N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide

N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide (PubChem CID 70907869) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound NameN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide
PubChem CID70907869
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC NameN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide
SMILESCOc1c(CN(C(=O)c2ccccc2C)c2ccccc2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C27H27NO3/c1-19-10-8-9-13-23(19)26(29)28(22-11-6-5-7-12-22)18-21-15-14-20-16-17-27(2,3)31-25(20)24(21)30-4/h5-17H,18H2,1-4H3
InChIKeyHUIBHQLXPJISMR-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide?
The IUPAC name of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide (CID 70907869) is N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide is COc1c(CN(C(=O)c2ccccc2C)c2ccccc2)ccc2c1OC(C)(C)C=C2.
What is the InChIKey of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide?
The InChIKey is HUIBHQLXPJISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-19-10-8-9-13-23(19)26(29)28(22-11-6-5-7-12-22)18-21-15-14-20-16-17-27(2,3)31-25(20)24(21)30-4/h5-17H,18H2,1-4H3.
What are the key properties of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide?
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 70907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).