ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate

C18H16Cl2N2O5 — CID 27795448

IUPACethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N2O5/c1-3-27-18(24)13-7-12(8-14(9-13)22(25)26)17(23)21(2)10-11-4-5-15(19)16(20)6-11/h4-9H,3,10H2,1-2H3
InChIKeyXOHURACEFVAGNO-UHFFFAOYSA-N
MW411.24 g/mol
LogP4.35
Rot. Bonds6

About ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate

ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 27795448) has the molecular formula C18H16Cl2N2O5 and a molecular weight of 411.24 g/mol. Its IUPAC name is ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
PubChem CID27795448
Molecular FormulaC18H16Cl2N2O5
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Nameethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N2O5/c1-3-27-18(24)13-7-12(8-14(9-13)22(25)26)17(23)21(2)10-11-4-5-15(19)16(20)6-11/h4-9H,3,10H2,1-2H3
InChIKeyXOHURACEFVAGNO-UHFFFAOYSA-N
XLogP4.35
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 52701013
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54249573
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 43010406
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate (CID 27795448) is ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is XOHURACEFVAGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5/c1-3-27-18(24)13-7-12(8-14(9-13)22(25)26)17(23)21(2)10-11-4-5-15(19)16(20)6-11/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 411.24 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 27795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).