[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone

C22H21ClO — CID 154426541

IUPAC[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
SMILESCC(C)(C)C1=CC=CC1c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H21ClO/c1-22(2,3)20-11-7-10-18(20)17-13-12-16(23)14-19(17)21(24)15-8-5-4-6-9-15/h4-14,18H,1-3H3
InChIKeyNDDKSOQKUHMRBU-UHFFFAOYSA-N
MW336.86 g/mol
LogP6.20
Rot. Bonds3

About [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone

[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone (PubChem CID 154426541) has the molecular formula C22H21ClO and a molecular weight of 336.86 g/mol. Its IUPAC name is [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
PubChem CID154426541
Molecular FormulaC22H21ClO
Molecular Weight336.86 g/mol
Exact Mass336.13
IUPAC Name[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
SMILESCC(C)(C)C1=CC=CC1c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H21ClO/c1-22(2,3)20-11-7-10-18(20)17-13-12-16(23)14-19(17)21(24)15-8-5-4-6-9-15/h4-14,18H,1-3H3
InChIKeyNDDKSOQKUHMRBU-UHFFFAOYSA-N
XLogP6.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.86
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[5-tert-butyl-2-[2-(dimethylamino)cyclopenta-2,4-dien-1-yl]phenyl]-phenylmethanone
CID 154426517
[5-tert-butyl-2-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
CID 154426512
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-benzoyl-5-chlorobenzenesulfonyl chloride
CID 154105826
[2-(3-chlorophenyl)phenyl]-phenylmethanone
CID 174644263
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
N-(2-benzoyl-4-chlorophenyl)-N-bromoacetamide
CID 154157817
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
N-(2-benzoyl-4-chlorophenyl)-N-chloroacetamide
CID 139392236
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone?
The IUPAC name of [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone (CID 154426541) is [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone.
What is the SMILES notation for [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone?
The canonical SMILES for [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone is CC(C)(C)C1=CC=CC1c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone?
The InChIKey is NDDKSOQKUHMRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO/c1-22(2,3)20-11-7-10-18(20)17-13-12-16(23)14-19(17)21(24)15-8-5-4-6-9-15/h4-14,18H,1-3H3.
What are the key properties of [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone?
[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone has a molecular weight of 336.86 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone is sourced from PubChem (CID 154426541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).