2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid

C29H28O10 — CID 170114975

IUPAC2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid
SMILESCOc1cc2c(cc1OC)C(CC(CC(=O)O)C(=O)O)(CC(CC(=O)O)C(=O)O)c1cc3ccccc3cc1-2
InChIInChI=1S/C29H28O10/c1-38-23-11-20-19-7-15-5-3-4-6-16(15)8-21(19)29(22(20)12-24(23)39-2,13-17(27(34)35)9-25(30)31)14-18(28(36)37)10-26(32)33/h3-8,11-12,17-18H,9-10,13-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyTZMVRFXLCLGTTC-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.25
Rot. Bonds12

About 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid

2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid (PubChem CID 170114975) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid
PubChem CID170114975
Molecular FormulaC29H28O10
Molecular Weight536.53 g/mol
Exact Mass536.17
IUPAC Name2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid
SMILESCOc1cc2c(cc1OC)C(CC(CC(=O)O)C(=O)O)(CC(CC(=O)O)C(=O)O)c1cc3ccccc3cc1-2
InChIInChI=1S/C29H28O10/c1-38-23-11-20-19-7-15-5-3-4-6-16(15)8-21(19)29(22(20)12-24(23)39-2,13-17(27(34)35)9-25(30)31)14-18(28(36)37)10-26(32)33/h3-8,11-12,17-18H,9-10,13-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyTZMVRFXLCLGTTC-UHFFFAOYSA-N
XLogP4.25
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid?
The IUPAC name of 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid (CID 170114975) is 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid?
The canonical SMILES for 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid is COc1cc2c(cc1OC)C(CC(CC(=O)O)C(=O)O)(CC(CC(=O)O)C(=O)O)c1cc3ccccc3cc1-2.
What is the InChIKey of 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid?
The InChIKey is TZMVRFXLCLGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O10/c1-38-23-11-20-19-7-15-5-3-4-6-16(15)8-21(19)29(22(20)12-24(23)39-2,13-17(27(34)35)9-25(30)31)14-18(28(36)37)10-26(32)33/h3-8,11-12,17-18H,9-10,13-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid?
2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid has a molecular weight of 536.53 g/mol, XLogP of 4.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(2,3-dicarboxypropyl)-2,3-dimethoxybenzo[b]fluoren-11-yl]methyl]butanedioic acid is sourced from PubChem (CID 170114975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).