5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate

C64H67Cl4N3O11 — CID 158149764

About 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate

5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate (PubChem CID 158149764) has the molecular formula C64H67Cl4N3O11 and a molecular weight of 1196.06 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate.

Molecular Properties

• Compound Name: 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
• PubChem CID: 158149764
• Molecular Formula: C64H67Cl4N3O11
• Molecular Weight: 1196.06 g/mol
• Exact Mass: 1193.35
• IUPAC Name: 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CCCC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.O=C(Cl)c1ccccc1Cl.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2
• InChI: InChI=1S/C20H20ClNO3.C19H18ClNO3.C18H25NO4.C7H4Cl2O/c1-25-20(24)14-11-10-13-6-2-5-9-18(16(13)12-14)22-19(23)15-7-3-4-8-17(15)21;20-16-7-3-2-6-14(16)18(22)21-17-8-4-1-5-12-9-10-13(19(23)24)11-15(12)17;1-18(2,3)23-17(21)19-15-8-6-5-7-12-9-10-13(11-14(12)15)16(20)22-4;8-6-4-2-1-3-5(6)7(9)10/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H,22,23);2-3,6-7,9-11,17H,1,4-5,8H2,(H,21,22)(H,23,24);9-11,15H,5-8H2,1-4H3,(H,19,21);1-4H
• InChIKey: FUYNOBKMPBCLMZ-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 203.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.06
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?

The IUPAC name of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate (CID 158149764) is 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate.

What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?

The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate is COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CCCC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.O=C(Cl)c1ccccc1Cl.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.

What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?

The InChIKey is FUYNOBKMPBCLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3.C19H18ClNO3.C18H25NO4.C7H4Cl2O/c1-25-20(24)14-11-10-13-6-2-5-9-18(16(13)12-14)22-19(23)15-7-3-4-8-17(15)21;20-16-7-3-2-6-14(16)18(22)21-17-8-4-1-5-12-9-10-13(19(23)24)11-15(12)17;1-18(2,3)23-17(21)19-15-8-6-5-7-12-9-10-13(11-14(12)15)16(20)22-4;8-6-4-2-1-3-5(6)7(9)10/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H,22,23);2-3,6-7,9-11,17H,1,4-5,8H2,(H,21,22)(H,23,24);9-11,15H,5-8H2,1-4H3,(H,19,21);1-4H.

What are the key properties of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?

5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate has a molecular weight of 1196.06 g/mol, XLogP of 15.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate is sourced from PubChem (CID 158149764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).