methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C38H42Cl2N2O6 — CID 176849457

IUPACmethyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H42Cl2N2O6/c1-38(2,3)48-37(45)42(20-8-11-34(43)41(4)5)21-22-47-29-16-12-25(13-17-29)35-30-18-14-27(36(44)46-6)23-26(30)9-7-10-32(35)31-19-15-28(39)24-33(31)40/h8,11-19,23-24H,7,9-10,20-22H2,1-6H3/b11-8+
InChIKeyCULUHBXUUXYGMX-DHZHZOJOSA-N
MW693.67 g/mol
LogP8.34
Rot. Bonds10

About methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 176849457) has the molecular formula C38H42Cl2N2O6 and a molecular weight of 693.67 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID176849457
Molecular FormulaC38H42Cl2N2O6
Molecular Weight693.67 g/mol
Exact Mass692.24
IUPAC Namemethyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H42Cl2N2O6/c1-38(2,3)48-37(45)42(20-8-11-34(43)41(4)5)21-22-47-29-16-12-25(13-17-29)35-30-18-14-27(36(44)46-6)23-26(30)9-7-10-32(35)31-19-15-28(39)24-33(31)40/h8,11-19,23-24H,7,9-10,20-22H2,1-6H3/b11-8+
InChIKeyCULUHBXUUXYGMX-DHZHZOJOSA-N
XLogP8.34
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.67
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 176849457) is methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is CULUHBXUUXYGMX-DHZHZOJOSA-N. The full InChI is InChI=1S/C38H42Cl2N2O6/c1-38(2,3)48-37(45)42(20-8-11-34(43)41(4)5)21-22-47-29-16-12-25(13-17-29)35-30-18-14-27(36(44)46-6)23-26(30)9-7-10-32(35)31-19-15-28(39)24-33(31)40/h8,11-19,23-24H,7,9-10,20-22H2,1-6H3/b11-8+.
What are the key properties of methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 693.67 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 176849457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).