N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide

C27H22N2O3 — CID 15991081

IUPACN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIInChI=1S/C27H22N2O3/c1-16-11-23-25(12-17(16)2)32-27(29-23)20-9-6-10-21(13-20)28-26(30)22-14-18-7-4-5-8-19(18)15-24(22)31-3/h4-15H,1-3H3,(H,28,30)
InChIKeyFAJNOAFZEOBSOU-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.53
Rot. Bonds4

About N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 15991081) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID15991081
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIInChI=1S/C27H22N2O3/c1-16-11-23-25(12-17(16)2)32-27(29-23)20-9-6-10-21(13-20)28-26(30)22-14-18-7-4-5-8-19(18)15-24(22)31-3/h4-15H,1-3H3,(H,28,30)
InChIKeyFAJNOAFZEOBSOU-UHFFFAOYSA-N
XLogP6.53
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide (CID 15991081) is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1.
What is the InChIKey of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is FAJNOAFZEOBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-16-11-23-25(12-17(16)2)32-27(29-23)20-9-6-10-21(13-20)28-26(30)22-14-18-7-4-5-8-19(18)15-24(22)31-3/h4-15H,1-3H3,(H,28,30).
What are the key properties of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 15991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).