methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C35H34Cl2N2O3 — CID 175953342

About methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 175953342) has the molecular formula C35H34Cl2N2O3 and a molecular weight of 601.57 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 175953342
• Molecular Formula: C35H34Cl2N2O3
• Molecular Weight: 601.57 g/mol
• Exact Mass: 600.19
• IUPAC Name: methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CN(CC=CC(=O)N(C)C)C2)cc1
• InChI: InChI=1S/C35H34Cl2N2O3/c1-38(2)33(40)8-5-17-39-21-24(22-39)18-23-9-11-25(12-10-23)34-29-15-13-27(35(41)42-3)19-26(29)6-4-7-31(34)30-16-14-28(36)20-32(30)37/h5,8-16,18-20H,4,6-7,17,21-22H2,1-3H3
• InChIKey: IWFHOUOIPURJOS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 175953342) is methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CN(CC=CC(=O)N(C)C)C2)cc1.

What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is IWFHOUOIPURJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N2O3/c1-38(2)33(40)8-5-17-39-21-24(22-39)18-23-9-11-25(12-10-23)34-29-15-13-27(35(41)42-3)19-26(29)6-4-7-31(34)30-16-14-28(36)20-32(30)37/h5,8-16,18-20H,4,6-7,17,21-22H2,1-3H3.

What are the key properties of methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 601.57 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,4-dichlorophenyl)-5-[4-[[1-[4-(dimethylamino)-4-oxobut-2-enyl]azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 175953342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).