ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate

C22H32ClN3O5 — CID 142926020

IUPACethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate
SMILESCC.CC.CC.COC(=O)c1ccc(OC)c(N/C(=N/Cl)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14ClN3O5.3C2H6/c1-24-14-8-5-11(16(21)25-2)9-13(14)18-15(19-17)10-3-6-12(7-4-10)20(22)23;3*1-2/h3-9H,1-2H3,(H,18,19);3*1-2H3
InChIKeySNOSANIJSMOCSC-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.48
Rot. Bonds5

About ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate

ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate (PubChem CID 142926020) has the molecular formula C22H32ClN3O5 and a molecular weight of 453.97 g/mol. Its IUPAC name is ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate
PubChem CID142926020
Molecular FormulaC22H32ClN3O5
Molecular Weight453.97 g/mol
Exact Mass453.20
IUPAC Nameethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate
SMILESCC.CC.CC.COC(=O)c1ccc(OC)c(N/C(=N/Cl)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14ClN3O5.3C2H6/c1-24-14-8-5-11(16(21)25-2)9-13(14)18-15(19-17)10-3-6-12(7-4-10)20(22)23;3*1-2/h3-9H,1-2H3,(H,18,19);3*1-2H3
InChIKeySNOSANIJSMOCSC-UHFFFAOYSA-N
XLogP6.48
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-chloro-C-(2,4-dichlorophenyl)carbonimidoyl]amino]-4-methoxybenzoate
CID 69119733
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
CID 67314034
(2S,3R)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385161
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
The IUPAC name of ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate (CID 142926020) is ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate.
What is the SMILES notation for ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
The canonical SMILES for ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate is CC.CC.CC.COC(=O)c1ccc(OC)c(N/C(=N/Cl)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
The InChIKey is SNOSANIJSMOCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5.3C2H6/c1-24-14-8-5-11(16(21)25-2)9-13(14)18-15(19-17)10-3-6-12(7-4-10)20(22)23;3*1-2/h3-9H,1-2H3,(H,18,19);3*1-2H3.
What are the key properties of ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate?
ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate has a molecular weight of 453.97 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[(E)-N-chloro-C-(4-nitrophenyl)carbonimidoyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 142926020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).