3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide

C21H13Cl3N2O4 — CID 2281879

IUPAC3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1Cl
InChIInChI=1S/C21H13Cl3N2O4/c1-29-19-14(23)6-10(7-15(19)24)20(28)25-12-3-4-13(17(27)9-12)21-26-16-8-11(22)2-5-18(16)30-21/h2-9,27H,1H3,(H,25,28)
InChIKeyDQQSVEWQVRDGIL-UHFFFAOYSA-N
MW463.70 g/mol
LogP6.42
Rot. Bonds4

About 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide

3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide (PubChem CID 2281879) has the molecular formula C21H13Cl3N2O4 and a molecular weight of 463.70 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
PubChem CID2281879
Molecular FormulaC21H13Cl3N2O4
Molecular Weight463.70 g/mol
Exact Mass461.99
IUPAC Name3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1Cl
InChIInChI=1S/C21H13Cl3N2O4/c1-29-19-14(23)6-10(7-15(19)24)20(28)25-12-3-4-13(17(27)9-12)21-26-16-8-11(22)2-5-18(16)30-21/h2-9,27H,1H3,(H,25,28)
InChIKeyDQQSVEWQVRDGIL-UHFFFAOYSA-N
XLogP6.42
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-3,4,5-trimethoxybenzamide
CID 135416422
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17110594
3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 121241160
4-bromo-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 137066906
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 1049602
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 135812260
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880527
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-3-carboxamide
CID 1389021
3,5-dichloro-2-methoxy-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 4258037

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide (CID 2281879) is 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide?
The InChIKey is DQQSVEWQVRDGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O4/c1-29-19-14(23)6-10(7-15(19)24)20(28)25-12-3-4-13(17(27)9-12)21-26-16-8-11(22)2-5-18(16)30-21/h2-9,27H,1H3,(H,25,28).
What are the key properties of 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide?
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide has a molecular weight of 463.70 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide is sourced from PubChem (CID 2281879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).