6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one

C19H14ClNO4 — CID 8986395

IUPAC6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc2c(Cn3c(=O)oc4cc(Cl)ccc43)cc(=O)oc2c1C
InChIInChI=1S/C19H14ClNO4/c1-10-3-5-14-12(7-17(22)25-18(14)11(10)2)9-21-15-6-4-13(20)8-16(15)24-19(21)23/h3-8H,9H2,1-2H3
InChIKeyCOZVCDOIJUTTSD-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.02
Rot. Bonds2

About 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one

6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 8986395) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID8986395
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc2c(Cn3c(=O)oc4cc(Cl)ccc43)cc(=O)oc2c1C
InChIInChI=1S/C19H14ClNO4/c1-10-3-5-14-12(7-17(22)25-18(14)11(10)2)9-21-15-6-4-13(20)8-16(15)24-19(21)23/h3-8H,9H2,1-2H3
InChIKeyCOZVCDOIJUTTSD-UHFFFAOYSA-N
XLogP4.02
TPSA65.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 37446051
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 9261901
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
N-(5-chloro-2-hydroxyphenyl)-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 60512055
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
7,8-dimethyl-4-[(5-methyltetrazol-1-yl)methyl]chromen-2-one
CID 75482323
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1-methyl-1,2,4-triazol-3-one
CID 100689569
3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 114862472

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one (CID 8986395) is 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one is Cc1ccc2c(Cn3c(=O)oc4cc(Cl)ccc43)cc(=O)oc2c1C.
What is the InChIKey of 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is COZVCDOIJUTTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-10-3-5-14-12(7-17(22)25-18(14)11(10)2)9-21-15-6-4-13(20)8-16(15)24-19(21)23/h3-8H,9H2,1-2H3.
What are the key properties of 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one?
6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 355.78 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 8986395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).