(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate

C17H21ClNO6- — CID 134119846

IUPAC(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(Cc1ccc(NC(=O)OC(C)(C)C)cc1Cl)=C(/[O-])OC
InChIInChI=1S/C17H22ClNO6/c1-17(2,3)25-16(22)19-11-7-6-10(13(18)9-11)8-12(14(20)23-4)15(21)24-5/h6-7,9,20H,8H2,1-5H3,(H,19,22)/p-1/b14-12-
InChIKeyQNRXCCKBOAXJRK-OWBHPGMISA-M
MW370.81 g/mol
LogP2.62
Rot. Bonds5

About (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate

(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate (PubChem CID 134119846) has the molecular formula C17H21ClNO6- and a molecular weight of 370.81 g/mol. Its IUPAC name is (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate
PubChem CID134119846
Molecular FormulaC17H21ClNO6-
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(Cc1ccc(NC(=O)OC(C)(C)C)cc1Cl)=C(/[O-])OC
InChIInChI=1S/C17H22ClNO6/c1-17(2,3)25-16(22)19-11-7-6-10(13(18)9-11)8-12(14(20)23-4)15(21)24-5/h6-7,9,20H,8H2,1-5H3,(H,19,22)/p-1/b14-12-
InChIKeyQNRXCCKBOAXJRK-OWBHPGMISA-M
XLogP2.62
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987219
[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 22600111
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl N-[3-methoxy-4-(2-oxobutyl)phenyl]carbamate
CID 174313293
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate (CID 134119846) is (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate is COC(=O)/C(Cc1ccc(NC(=O)OC(C)(C)C)cc1Cl)=C(/[O-])OC.
What is the InChIKey of (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is QNRXCCKBOAXJRK-OWBHPGMISA-M. The full InChI is InChI=1S/C17H22ClNO6/c1-17(2,3)25-16(22)19-11-7-6-10(13(18)9-11)8-12(14(20)23-4)15(21)24-5/h6-7,9,20H,8H2,1-5H3,(H,19,22)/p-1/b14-12-.
What are the key properties of (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 370.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 134119846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).