2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene

C35H30ClFO4 — CID 174624050

IUPAC2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene
SMILESCCC1C(Cl)=c2ccccc2=c2ccc3c(c21)CCC(Cc1c(C(=O)O)cccc1C(=O)O)C=3.Fc1ccccc1
InChIInChI=1S/C29H25ClO4.C6H5F/c1-2-18-26-19-12-10-16(15-25-23(28(31)32)8-5-9-24(25)29(33)34)14-17(19)11-13-21(26)20-6-3-4-7-22(20)27(18)30;7-6-4-2-1-3-5-6/h3-9,11,13-14,16,18H,2,10,12,15H2,1H3,(H,31,32)(H,33,34);1-5H
InChIKeyAQSSDYTVNXHQEV-UHFFFAOYSA-N
MW569.07 g/mol
LogP6.64
Rot. Bonds5

About 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene

2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene (PubChem CID 174624050) has the molecular formula C35H30ClFO4 and a molecular weight of 569.07 g/mol. Its IUPAC name is 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene.

Molecular Properties

Compound Name2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene
PubChem CID174624050
Molecular FormulaC35H30ClFO4
Molecular Weight569.07 g/mol
Exact Mass568.18
IUPAC Name2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene
SMILESCCC1C(Cl)=c2ccccc2=c2ccc3c(c21)CCC(Cc1c(C(=O)O)cccc1C(=O)O)C=3.Fc1ccccc1
InChIInChI=1S/C29H25ClO4.C6H5F/c1-2-18-26-19-12-10-16(15-25-23(28(31)32)8-5-9-24(25)29(33)34)14-17(19)11-13-21(26)20-6-3-4-7-22(20)27(18)30;7-6-4-2-1-3-5-6/h3-9,11,13-14,16,18H,2,10,12,15H2,1H3,(H,31,32)(H,33,34);1-5H
InChIKeyAQSSDYTVNXHQEV-UHFFFAOYSA-N
XLogP6.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

chlorobenzene;2-[(8-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid
CID 174609599
2-(2,3,4,5-tetrahydrochrysen-2-ylmethyl)benzene-1,3-dicarboxylic acid
CID 174814526
benzene;(2R)-2-ethyl-2,3,4,5-tetrahydrochrysene
CID 174904780
2-ethyl-3-fluorobenzoic acid
CID 52911005
1-(methoxymethyl)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105458629
phthalic acid;propanal
CID 160555514
2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid
CID 138975121
2-(azetidin-2-yl)-3-fluorobenzoic acid
CID 55297953
3-borono-2-ethylbenzoic acid
CID 69482595
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
fluorobenzene;2-pentylbenzoic acid
CID 174772828

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene?
The IUPAC name of 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene (CID 174624050) is 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene.
What is the SMILES notation for 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene?
The canonical SMILES for 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene is CCC1C(Cl)=c2ccccc2=c2ccc3c(c21)CCC(Cc1c(C(=O)O)cccc1C(=O)O)C=3.Fc1ccccc1.
What is the InChIKey of 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene?
The InChIKey is AQSSDYTVNXHQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO4.C6H5F/c1-2-18-26-19-12-10-16(15-25-23(28(31)32)8-5-9-24(25)29(33)34)14-17(19)11-13-21(26)20-6-3-4-7-22(20)27(18)30;7-6-4-2-1-3-5-6/h3-9,11,13-14,16,18H,2,10,12,15H2,1H3,(H,31,32)(H,33,34);1-5H.
What are the key properties of 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene?
2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene has a molecular weight of 569.07 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-ethyl-2,3,4,5-tetrahydrochrysen-2-yl)methyl]benzene-1,3-dicarboxylic acid;fluorobenzene is sourced from PubChem (CID 174624050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).