2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate

C17H14ClNO3 — CID 127257658

IUPAC2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate
SMILESO=C(OCCc1ccc(CCl)cc1)c1ccc2ocnc2c1
InChIInChI=1S/C17H14ClNO3/c18-10-13-3-1-12(2-4-13)7-8-21-17(20)14-5-6-16-15(9-14)19-11-22-16/h1-6,9,11H,7-8,10H2
InChIKeyDIOPCQCRKSSZAM-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.97
Rot. Bonds5

About 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate

2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate (PubChem CID 127257658) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate
PubChem CID127257658
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate
SMILESO=C(OCCc1ccc(CCl)cc1)c1ccc2ocnc2c1
InChIInChI=1S/C17H14ClNO3/c18-10-13-3-1-12(2-4-13)7-8-21-17(20)14-5-6-16-15(9-14)19-11-22-16/h1-6,9,11H,7-8,10H2
InChIKeyDIOPCQCRKSSZAM-UHFFFAOYSA-N
XLogP3.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
CID 10130491
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23859729
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23802598
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
CID 23744341
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601
1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 90363778
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 90363785
N-(6-aminohexyl)-1,3-benzoxazole-5-carboxamide
CID 108795126
methyl N-[2-(1,3-benzoxazol-5-yl)ethyl]carbamate
CID 110707385
N-(5-hydroxypentyl)-1,3-benzoxazole-5-carboxamide
CID 108795171

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate?
The IUPAC name of 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate (CID 127257658) is 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate is O=C(OCCc1ccc(CCl)cc1)c1ccc2ocnc2c1.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate?
The InChIKey is DIOPCQCRKSSZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-10-13-3-1-12(2-4-13)7-8-21-17(20)14-5-6-16-15(9-14)19-11-22-16/h1-6,9,11H,7-8,10H2.
What are the key properties of 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate?
2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 127257658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).