3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid

C27H24O8 — CID 54104849

IUPAC3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid
SMILESCOC(=O)c1ccccc1-c1cc(C(C)C)c(C(=O)O)c(C(=O)O)c1-c1ccccc1C(=O)OC
InChIInChI=1S/C27H24O8/c1-14(2)19-13-20(15-9-5-7-11-17(15)26(32)34-3)21(23(25(30)31)22(19)24(28)29)16-10-6-8-12-18(16)27(33)35-4/h5-14H,1-4H3,(H,28,29)(H,30,31)
InChIKeyNDABAUWGSDYRCG-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.11
Rot. Bonds7

About 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid

3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid (PubChem CID 54104849) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid.

Molecular Properties

Compound Name3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid
PubChem CID54104849
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid
SMILESCOC(=O)c1ccccc1-c1cc(C(C)C)c(C(=O)O)c(C(=O)O)c1-c1ccccc1C(=O)OC
InChIInChI=1S/C27H24O8/c1-14(2)19-13-20(15-9-5-7-11-17(15)26(32)34-3)21(23(25(30)31)22(19)24(28)29)16-10-6-8-12-18(16)27(33)35-4/h5-14H,1-4H3,(H,28,29)(H,30,31)
InChIKeyNDABAUWGSDYRCG-UHFFFAOYSA-N
XLogP5.11
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)benzoate
CID 14737844
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(iodomethyl)-3-(2-methoxycarbonylphenyl)benzoic acid
CID 163613859
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-tetracen-5-ylbenzoate
CID 86720844
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid?
The IUPAC name of 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid (CID 54104849) is 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid.
What is the SMILES notation for 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid?
The canonical SMILES for 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid is COC(=O)c1ccccc1-c1cc(C(C)C)c(C(=O)O)c(C(=O)O)c1-c1ccccc1C(=O)OC.
What is the InChIKey of 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid?
The InChIKey is NDABAUWGSDYRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8/c1-14(2)19-13-20(15-9-5-7-11-17(15)26(32)34-3)21(23(25(30)31)22(19)24(28)29)16-10-6-8-12-18(16)27(33)35-4/h5-14H,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid?
3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid has a molecular weight of 476.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid is sourced from PubChem (CID 54104849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).