(1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate

C30H24Cl4FN3O4 — CID 146269632

About (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate

(1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate (PubChem CID 146269632) has the molecular formula C30H24Cl4FN3O4 and a molecular weight of 651.35 g/mol. Its IUPAC name is (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate
• PubChem CID: 146269632
• Molecular Formula: C30H24Cl4FN3O4
• Molecular Weight: 651.35 g/mol
• Exact Mass: 649.05
• IUPAC Name: (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate
• SMILES: Cc1cc(N(C)C(=O)OC2(C)C=C2)ccc1NC(=O)c1cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C30H24Cl4FN3O4/c1-15-12-18(38(3)28(41)42-29(2)10-11-29)6-9-23(15)37-26(39)19-14-17(5-7-20(19)31)36-27(40)25-24(30(25,33)34)16-4-8-22(35)21(32)13-16/h4-14,24-25H,1-3H3,(H,36,40)(H,37,39)
• InChIKey: NCGHYELFFASPHK-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.35
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?

The IUPAC name of (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate (CID 146269632) is (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate.

What is the SMILES notation for (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?

The canonical SMILES for (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC2(C)C=C2)ccc1NC(=O)c1cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?

The InChIKey is NCGHYELFFASPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl4FN3O4/c1-15-12-18(38(3)28(41)42-29(2)10-11-29)6-9-23(15)37-26(39)19-14-17(5-7-20(19)31)36-27(40)25-24(30(25,33)34)16-4-8-22(35)21(32)13-16/h4-14,24-25H,1-3H3,(H,36,40)(H,37,39).

What are the key properties of (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?

(1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate has a molecular weight of 651.35 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate is sourced from PubChem (CID 146269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).