methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate

C19H18Cl2N2O5 — CID 52701013

IUPACmethyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N2O5/c1-11(2)22(10-12-4-5-16(20)17(21)6-12)18(24)13-7-14(19(25)28-3)9-15(8-13)23(26)27/h4-9,11H,10H2,1-3H3
InChIKeyMQSZTYIRRJHKHS-UHFFFAOYSA-N
MW425.27 g/mol
LogP4.74
Rot. Bonds6

About methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate

methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate (PubChem CID 52701013) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate
PubChem CID52701013
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Namemethyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N2O5/c1-11(2)22(10-12-4-5-16(20)17(21)6-12)18(24)13-7-14(19(25)28-3)9-15(8-13)23(26)27/h4-9,11H,10H2,1-3H3
InChIKeyMQSZTYIRRJHKHS-UHFFFAOYSA-N
XLogP4.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.74
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-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
5-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685188
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
CID 46654579
2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 107904496
methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate
CID 55915257
methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 9112906
methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
CID 9258815
N-[(3,4-dichlorophenyl)methyl]-4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
CID 52671402

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate (CID 52701013) is methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate?
The InChIKey is MQSZTYIRRJHKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c1-11(2)22(10-12-4-5-16(20)17(21)6-12)18(24)13-7-14(19(25)28-3)9-15(8-13)23(26)27/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate?
methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate has a molecular weight of 425.27 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 52701013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).