2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid

C27H20Cl2O4 — CID 175280787

IUPAC2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC1C=c2ccc3c(c2CC1)CC=c1c(Cl)c(Cl)ccc1=3
InChIInChI=1S/C27H20Cl2O4/c28-24-11-10-19-18-7-5-15-12-14(4-6-16(15)17(18)8-9-20(19)25(24)29)13-23-21(26(30)31)2-1-3-22(23)27(32)33/h1-3,5,7,9-12,14H,4,6,8,13H2,(H,30,31)(H,32,33)
InChIKeyXNGSSTAKICAWOQ-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.60
Rot. Bonds4

About 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid

2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 175280787) has the molecular formula C27H20Cl2O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID175280787
Molecular FormulaC27H20Cl2O4
Molecular Weight479.36 g/mol
Exact Mass478.07
IUPAC Name2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC1C=c2ccc3c(c2CC1)CC=c1c(Cl)c(Cl)ccc1=3
InChIInChI=1S/C27H20Cl2O4/c28-24-11-10-19-18-7-5-15-12-14(4-6-16(15)17(18)8-9-20(19)25(24)29)13-23-21(26(30)31)2-1-3-22(23)27(32)33/h1-3,5,7,9-12,14H,4,6,8,13H2,(H,30,31)(H,32,33)
InChIKeyXNGSSTAKICAWOQ-UHFFFAOYSA-N
XLogP4.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
CID 174814526
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
benzene;(2R)-2-ethyl-2,3,4,5-tetrahydrochrysene
CID 174904780
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
(1R)-1-amino-4-chloro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 130839484
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
1-(methoxymethyl)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105458629
3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 138028787
1,2-bis(2-chlorophenyl)ethane-1,2-dione;1-(2,3-dichlorophenyl)-2-phenylethane-1,2-dione
CID 69255292
[2-(aminomethyl)cyclohexyl]-(2,3-dichlorophenyl)methanone
CID 116584564
5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105458622

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid (CID 175280787) is 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1CC1C=c2ccc3c(c2CC1)CC=c1c(Cl)c(Cl)ccc1=3.
What is the InChIKey of 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is XNGSSTAKICAWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2O4/c28-24-11-10-19-18-7-5-15-12-14(4-6-16(15)17(18)8-9-20(19)25(24)29)13-23-21(26(30)31)2-1-3-22(23)27(32)33/h1-3,5,7,9-12,14H,4,6,8,13H2,(H,30,31)(H,32,33).
What are the key properties of 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 479.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dichloro-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175280787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).