2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid

C27H22O4 — CID 174814526

IUPAC2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC1C=c2ccc3c(c2CC1)CC=c1ccccc1=3
InChIInChI=1S/C27H22O4/c28-26(29)23-6-3-7-24(27(30)31)25(23)15-16-8-11-20-18(14-16)10-13-21-19-5-2-1-4-17(19)9-12-22(20)21/h1-7,9-10,13-14,16H,8,11-12,15H2,(H,28,29)(H,30,31)
InChIKeyZZMIIPGAXSFPIS-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.29
Rot. Bonds4

About 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid

2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174814526) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174814526
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC1C=c2ccc3c(c2CC1)CC=c1ccccc1=3
InChIInChI=1S/C27H22O4/c28-26(29)23-6-3-7-24(27(30)31)25(23)15-16-8-11-20-18(14-16)10-13-21-19-5-2-1-4-17(19)9-12-22(20)21/h1-7,9-10,13-14,16H,8,11-12,15H2,(H,28,29)(H,30,31)
InChIKeyZZMIIPGAXSFPIS-UHFFFAOYSA-N
XLogP3.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
CID 175280787
2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene
CID 174624050
chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
CID 174609599
2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
CID 174763989
methanediol;phthalic acid
CID 70525231
4-(2,3,4,5-tetrahydrochrysen-1-yl)benzaldehyde
CID 175242525
2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
CID 174494875
7-bromo-2,3,4,5-tetrahydrochrysene;2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 174409702
1-(methoxymethyl)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105458629
5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105458622
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
CID 174594523
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174672020

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid (CID 174814526) is 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1CC1C=c2ccc3c(c2CC1)CC=c1ccccc1=3.
What is the InChIKey of 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is ZZMIIPGAXSFPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4/c28-26(29)23-6-3-7-24(27(30)31)25(23)15-16-8-11-20-18(14-16)10-13-21-19-5-2-1-4-17(19)9-12-22(20)21/h1-7,9-10,13-14,16H,8,11-12,15H2,(H,28,29)(H,30,31).
What are the key properties of 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid?
2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174814526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).