chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid

C35H30Cl2O4 — CID 174609599

IUPACchlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESCCC1C=c2cc(Cl)ccc2=c2ccc3c(c21)CCC(Cc1c(C(=O)O)cccc1C(=O)O)C=3.Clc1ccccc1
InChIInChI=1S/C29H25ClO4.C6H5Cl/c1-2-17-14-19-15-20(30)8-11-21(19)23-10-7-18-12-16(6-9-22(18)27(17)23)13-26-24(28(31)32)4-3-5-25(26)29(33)34;7-6-4-2-1-3-5-6/h3-5,7-8,10-12,14-17H,2,6,9,13H2,1H3,(H,31,32)(H,33,34);1-5H
InChIKeyZXTTUKOFIFPNDN-UHFFFAOYSA-N
MW585.53 g/mol
LogP7.24
Rot. Bonds5

About chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid

chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174609599) has the molecular formula C35H30Cl2O4 and a molecular weight of 585.53 g/mol. Its IUPAC name is chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namechlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID174609599
Molecular FormulaC35H30Cl2O4
Molecular Weight585.53 g/mol
Exact Mass584.15
IUPAC Namechlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
SMILESCCC1C=c2cc(Cl)ccc2=c2ccc3c(c21)CCC(Cc1c(C(=O)O)cccc1C(=O)O)C=3.Clc1ccccc1
InChIInChI=1S/C29H25ClO4.C6H5Cl/c1-2-17-14-19-15-20(30)8-11-21(19)23-10-7-18-12-16(6-9-22(18)27(17)23)13-26-24(28(31)32)4-3-5-25(26)29(33)34;7-6-4-2-1-3-5-6/h3-5,7-8,10-12,14-17H,2,6,9,13H2,1H3,(H,31,32)(H,33,34);1-5H
InChIKeyZXTTUKOFIFPNDN-UHFFFAOYSA-N
XLogP7.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene
CID 174624050
2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
CID 174814526
5-[2-(8-chloro-2-methyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-methylpyrimidine
CID 175266262
1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid
CID 174408447
1,4-dichlorobenzene;phthalic acid
CID 146444395
(2S)-1-[(3-chlorophenyl)methyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 57299733
2-ethyl-3-fluorobenzoic acid
CID 52911005
6-chloronaphthalene-1-carboxylic acid
CID 13288328
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
phthalic acid;propanal
CID 160555514
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid (CID 174609599) is chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid is CCC1C=c2cc(Cl)ccc2=c2ccc3c(c21)CCC(Cc1c(C(=O)O)cccc1C(=O)O)C=3.Clc1ccccc1.
What is the InChIKey of chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZXTTUKOFIFPNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO4.C6H5Cl/c1-2-17-14-19-15-20(30)8-11-21(19)23-10-7-18-12-16(6-9-22(18)27(17)23)13-26-24(28(31)32)4-3-5-25(26)29(33)34;7-6-4-2-1-3-5-6/h3-5,7-8,10-12,14-17H,2,6,9,13H2,1H3,(H,31,32)(H,33,34);1-5H.
What are the key properties of chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid?
chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 585.53 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174609599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).