benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene

C42H37ClO4 — CID 159666195

IUPACbenzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene
SMILESCc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc2c(c1)C(Cl)(c1ccccc1)c1cc(C)ccc1O2.O=C(O)c1ccccc1
InChIInChI=1S/C21H17ClO.C14H14O.C7H6O2/c1-14-8-10-19-17(12-14)21(22,16-6-4-3-5-7-16)18-13-15(2)9-11-20(18)23-19;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3;3-10H,1-2H3;1-5H,(H,8,9)
InChIKeyMTKUQBFOLFQQHC-UHFFFAOYSA-N
MW641.21 g/mol
LogP11.42
Rot. Bonds4

About benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene

benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene (PubChem CID 159666195) has the molecular formula C42H37ClO4 and a molecular weight of 641.21 g/mol. Its IUPAC name is benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene.

Molecular Properties

Compound Namebenzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene
PubChem CID159666195
Molecular FormulaC42H37ClO4
Molecular Weight641.21 g/mol
Exact Mass640.24
IUPAC Namebenzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene
SMILESCc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc2c(c1)C(Cl)(c1ccccc1)c1cc(C)ccc1O2.O=C(O)c1ccccc1
InChIInChI=1S/C21H17ClO.C14H14O.C7H6O2/c1-14-8-10-19-17(12-14)21(22,16-6-4-3-5-7-16)18-13-15(2)9-11-20(18)23-19;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3;3-10H,1-2H3;1-5H,(H,8,9)
InChIKeyMTKUQBFOLFQQHC-UHFFFAOYSA-N
XLogP11.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.21
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;4-methylbenzoic acid
CID 71272637
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene
CID 58942110
anthracene;4-methylbenzoic acid
CID 175030135
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
CID 86245402
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708
benzoic acid;4-methylaniline
CID 86190446

Frequently Asked Questions

What is the IUPAC name of benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene?
The IUPAC name of benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene (CID 159666195) is benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene.
What is the SMILES notation for benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene?
The canonical SMILES for benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene is Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc2c(c1)C(Cl)(c1ccccc1)c1cc(C)ccc1O2.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene?
The InChIKey is MTKUQBFOLFQQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO.C14H14O.C7H6O2/c1-14-8-10-19-17(12-14)21(22,16-6-4-3-5-7-16)18-13-15(2)9-11-20(18)23-19;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3;3-10H,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene?
benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene has a molecular weight of 641.21 g/mol, XLogP of 11.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;9-chloro-2,7-dimethyl-9-phenylxanthene;1-methyl-4-(4-methylphenoxy)benzene is sourced from PubChem (CID 159666195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).