N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide

C25H17ClN2O2 — CID 3887586

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H17ClN2O2/c1-15-12-13-16(25-28-21-10-2-3-11-23(21)30-25)14-22(15)27-24(29)19-8-4-7-18-17(19)6-5-9-20(18)26/h2-14H,1H3,(H,27,29)
InChIKeyDPYAOBZCHYUNLX-UHFFFAOYSA-N
MW412.88 g/mol
LogP6.86
Rot. Bonds3

About N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 3887586) has the molecular formula C25H17ClN2O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide
PubChem CID3887586
Molecular FormulaC25H17ClN2O2
Molecular Weight412.88 g/mol
Exact Mass412.10
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H17ClN2O2/c1-15-12-13-16(25-28-21-10-2-3-11-23(21)30-25)14-22(15)27-24(29)19-8-4-7-18-17(19)6-5-9-20(18)26/h2-14H,1H3,(H,27,29)
InChIKeyDPYAOBZCHYUNLX-UHFFFAOYSA-N
XLogP6.86
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide (CID 3887586) is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc2c(Cl)cccc12.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is DPYAOBZCHYUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2/c1-15-12-13-16(25-28-21-10-2-3-11-23(21)30-25)14-22(15)27-24(29)19-8-4-7-18-17(19)6-5-9-20(18)26/h2-14H,1H3,(H,27,29).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide?
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 3887586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).