1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid

C20H18O2 — CID 175775903

IUPAC1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(C(c2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C20H18O2/c21-19(22)20(14-8-3-9-15-20)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-14,18H,15H2,(H,21,22)
InChIKeyBTYRKLLQCXJCHO-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.41
Rot. Bonds4

About 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid

1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175775903) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175775903
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(C(c2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C20H18O2/c21-19(22)20(14-8-3-9-15-20)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-14,18H,15H2,(H,21,22)
InChIKeyBTYRKLLQCXJCHO-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanol
CID 71773988
(R)-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-phenylmethanol
CID 97049928
1-(1-benzhydrylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxylic acid
CID 174371604
1-(1-methylcyclohexa-2,4-dien-1-yl)propan-2-ylbenzene
CID 151613800
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
2-hydroxy-2-methyl-1-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 70423726
2-(1-methoxycyclohexa-2,4-dien-1-yl)benzoic acid
CID 151314460
4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid
CID 67741253
3-[1-(dihydroxymethoxy)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 130475801
1,3-bis[1-(4-benzylphenoxy)cyclohexa-2,4-dien-1-yl]-1,3-diphenylpropan-2-one
CID 70570215
[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene
CID 175202770
1-(1-methylcyclohexa-2,4-dien-1-yl)-N-(1-phenylethyl)methanimine
CID 67642916

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid (CID 175775903) is 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(C(c2ccccc2)c2ccccc2)C=CC=CC1.
What is the InChIKey of 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BTYRKLLQCXJCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c21-19(22)20(14-8-3-9-15-20)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-14,18H,15H2,(H,21,22).
What are the key properties of 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid?
1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175775903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).