3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid

C37H38N2O7 — CID 53325764

IUPAC3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2
InChIInChI=1S/C37H38N2O7/c1-5-45-33-26-9-7-8-10-27(26)34(46-6-2)32-28(33)21-39(35(32)41)29-13-11-23(17-22(29)3)20-37(15-16-37)38-31(40)19-25-18-24(36(42)43)12-14-30(25)44-4/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,38,40)(H,42,43)
InChIKeyQBRGFZUSMJJNHL-UHFFFAOYSA-N
MW622.72 g/mol
LogP6.25
Rot. Bonds12

About 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid

3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid (PubChem CID 53325764) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid
PubChem CID53325764
Molecular FormulaC37H38N2O7
Molecular Weight622.72 g/mol
Exact Mass622.27
IUPAC Name3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2
InChIInChI=1S/C37H38N2O7/c1-5-45-33-26-9-7-8-10-27(26)34(46-6-2)32-28(33)21-39(35(32)41)29-13-11-23(17-22(29)3)20-37(15-16-37)38-31(40)19-25-18-24(36(42)43)12-14-30(25)44-4/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,38,40)(H,42,43)
InChIKeyQBRGFZUSMJJNHL-UHFFFAOYSA-N
XLogP6.25
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid (CID 53325764) is 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)Cc4cc(C(=O)O)ccc4OC)CC3)cc1C)C2.
What is the InChIKey of 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid?
The InChIKey is QBRGFZUSMJJNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-5-45-33-26-9-7-8-10-27(26)34(46-6-2)32-28(33)21-39(35(32)41)29-13-11-23(17-22(29)3)20-37(15-16-37)38-31(40)19-25-18-24(36(42)43)12-14-30(25)44-4/h7-14,17-18H,5-6,15-16,19-21H2,1-4H3,(H,38,40)(H,42,43).
What are the key properties of 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid?
3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid has a molecular weight of 622.72 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]amino]-2-oxoethyl]-4-methoxybenzoic acid is sourced from PubChem (CID 53325764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).