ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate

C14H12ClNO4 — CID 66921761

IUPACethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2c(C)cc(Cl)cc2c(=O)o1
InChIInChI=1S/C14H12ClNO4/c1-3-19-12(17)5-4-11-16-13-8(2)6-9(15)7-10(13)14(18)20-11/h4-7H,3H2,1-2H3/b5-4+
InChIKeyYPHCDYMGSYFXQB-SNAWJCMRSA-N
MW293.71 g/mol
LogP2.73
Rot. Bonds3

About ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate

ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate (PubChem CID 66921761) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
PubChem CID66921761
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Nameethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2c(C)cc(Cl)cc2c(=O)o1
InChIInChI=1S/C14H12ClNO4/c1-3-19-12(17)5-4-11-16-13-8(2)6-9(15)7-10(13)14(18)20-11/h4-7H,3H2,1-2H3/b5-4+
InChIKeyYPHCDYMGSYFXQB-SNAWJCMRSA-N
XLogP2.73
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66736934
6-chloro-8-methyl-2-prop-1-enyl-3,1-benzoxazin-4-one
CID 141383423
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965
ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
CID 67059309
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
CID 167350889
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate (CID 66921761) is ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1nc2c(C)cc(Cl)cc2c(=O)o1.
What is the InChIKey of ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
The InChIKey is YPHCDYMGSYFXQB-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-3-19-12(17)5-4-11-16-13-8(2)6-9(15)7-10(13)14(18)20-11/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate has a molecular weight of 293.71 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate is sourced from PubChem (CID 66921761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).