4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide

C27H21BrN2O3 — CID 17116883

IUPAC4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5c(Br)c4OC)cc3)nc2c1
InChIInChI=1S/C27H21BrN2O3/c1-3-16-8-13-23-22(14-16)30-27(33-23)17-9-11-19(12-10-17)29-26(31)21-15-18-6-4-5-7-20(18)24(28)25(21)32-2/h4-15H,3H2,1-2H3,(H,29,31)
InChIKeyMPHRUWUXBWJXNO-UHFFFAOYSA-N
MW501.38 g/mol
LogP7.23
Rot. Bonds5

About 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17116883) has the molecular formula C27H21BrN2O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17116883
Molecular FormulaC27H21BrN2O3
Molecular Weight501.38 g/mol
Exact Mass500.07
IUPAC Name4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5c(Br)c4OC)cc3)nc2c1
InChIInChI=1S/C27H21BrN2O3/c1-3-16-8-13-23-22(14-16)30-27(33-23)17-9-11-19(12-10-17)29-26(31)21-15-18-6-4-5-7-20(18)24(28)25(21)32-2/h4-15H,3H2,1-2H3,(H,29,31)
InChIKeyMPHRUWUXBWJXNO-UHFFFAOYSA-N
XLogP7.23
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116899
4-bromo-3-methoxy-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide
CID 17163355
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 2840256
5-bromo-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 3966966
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17027173
4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116920
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbenzamide
CID 1365709
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 23989178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide (CID 17116883) is 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide is CCc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5c(Br)c4OC)cc3)nc2c1.
What is the InChIKey of 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is MPHRUWUXBWJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O3/c1-3-16-8-13-23-22(14-16)30-27(33-23)17-9-11-19(12-10-17)29-26(31)21-15-18-6-4-5-7-20(18)24(28)25(21)32-2/h4-15H,3H2,1-2H3,(H,29,31).
What are the key properties of 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17116883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).