cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide

C29H30Cl2N2O3 — CID 39815068

About cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide (PubChem CID 39815068) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide
• PubChem CID: 39815068
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1COc1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H30Cl2N2O3/c1-29(2,3)21-11-9-19(10-12-21)22-15-23(22)28(34)33-32-16-18-8-13-25(35-4)20(14-18)17-36-26-7-5-6-24(30)27(26)31/h5-14,16,22-23H,15,17H2,1-4H3,(H,33,34)/b32-16+/t22-,23-/m1/s1
• InChIKey: ZOCYOQCMSSJFGU-NAGGEUOPSA-N
• XLogP: 7.13
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide (CID 39815068) is cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide is COc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1COc1cccc(Cl)c1Cl.

What is the InChIKey of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide?

The InChIKey is ZOCYOQCMSSJFGU-NAGGEUOPSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-29(2,3)21-11-9-19(10-12-21)22-15-23(22)28(34)33-32-16-18-8-13-25(35-4)20(14-18)17-36-26-7-5-6-24(30)27(26)31/h5-14,16,22-23H,15,17H2,1-4H3,(H,33,34)/b32-16+/t22-,23-/m1/s1.

What are the key properties of cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide?

cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 39815068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).