[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

C30H25Cl2N3O9 — CID 70137571

IUPAC[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCOC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4.C14H9Cl2NO5/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h3-10H,1-2H3,(H,17,19)(H,18,20);2-7H,1H3
InChIKeyLQFBCRJQYGVMSF-UHFFFAOYSA-N
MW642.45 g/mol
LogP8.26
Rot. Bonds7

About [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (PubChem CID 70137571) has the molecular formula C30H25Cl2N3O9 and a molecular weight of 642.45 g/mol. Its IUPAC name is [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
PubChem CID70137571
Molecular FormulaC30H25Cl2N3O9
Molecular Weight642.45 g/mol
Exact Mass641.10
IUPAC Name[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCOC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4.C14H9Cl2NO5/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h3-10H,1-2H3,(H,17,19)(H,18,20);2-7H,1H3
InChIKeyLQFBCRJQYGVMSF-UHFFFAOYSA-N
XLogP8.26
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.45
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
methyl 5-(2,4-dichlorophenoxy)-2-methylbenzoate
CID 20648456
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The IUPAC name of [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (CID 70137571) is [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.
What is the SMILES notation for [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The canonical SMILES for [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The InChIKey is LQFBCRJQYGVMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.C14H9Cl2NO5/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h3-10H,1-2H3,(H,17,19)(H,18,20);2-7H,1H3.
What are the key properties of [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate has a molecular weight of 642.45 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 70137571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).