4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate

C20H20ClNO4 — CID 129318869

IUPAC4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
SMILESCC(CCO)OC(=O)C(C)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C20H20ClNO4/c1-12(9-10-23)25-20(24)13(2)15-5-8-18-17(11-15)22-19(26-18)14-3-6-16(21)7-4-14/h3-8,11-13,23H,9-10H2,1-2H3
InChIKeyPPWJYLRGZQBKPN-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.57
Rot. Bonds6

About 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate

4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate (PubChem CID 129318869) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
PubChem CID129318869
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
SMILESCC(CCO)OC(=O)C(C)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C20H20ClNO4/c1-12(9-10-23)25-20(24)13(2)15-5-8-18-17(11-15)22-19(26-18)14-3-6-16(21)7-4-14/h3-8,11-13,23H,9-10H2,1-2H3
InChIKeyPPWJYLRGZQBKPN-UHFFFAOYSA-N
XLogP4.57
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 170846881
CID 170846881
2-(4-chlorophenyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53237443
2-(4-chlorophenoxy)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3498048
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide
CID 69104053
2-(4-chlorophenyl)-N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23991548
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 157469854
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
CID 95909349
4-chloro-N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4285115
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
The IUPAC name of 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate (CID 129318869) is 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate.
What is the SMILES notation for 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
The canonical SMILES for 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate is CC(CCO)OC(=O)C(C)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
The InChIKey is PPWJYLRGZQBKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-12(9-10-23)25-20(24)13(2)15-5-8-18-17(11-15)22-19(26-18)14-3-6-16(21)7-4-14/h3-8,11-13,23H,9-10H2,1-2H3.
What are the key properties of 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate has a molecular weight of 373.84 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate is sourced from PubChem (CID 129318869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).