1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene

C24H28O — CID 154367873

IUPAC1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene
SMILESCC(C)=CC=C[C@H]1[C@H](Cc2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C24H28O/c1-18(2)10-8-15-22-23(24(22,3)4)17-19-11-9-14-21(16-19)25-20-12-6-5-7-13-20/h5-16,22-23H,17H2,1-4H3/t22-,23-/m0/s1
InChIKeyRLFVRJHJNCNYRL-GOTSBHOMSA-N
MW332.49 g/mol
LogP6.82
Rot. Bonds6

About 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene

1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene (PubChem CID 154367873) has the molecular formula C24H28O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene
PubChem CID154367873
Molecular FormulaC24H28O
Molecular Weight332.49 g/mol
Exact Mass332.21
IUPAC Name1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene
SMILESCC(C)=CC=C[C@H]1[C@H](Cc2cccc(Oc3ccccc3)c2)C1(C)C
InChIInChI=1S/C24H28O/c1-18(2)10-8-15-22-23(24(22,3)4)17-19-11-9-14-21(16-19)25-20-12-6-5-7-13-20/h5-16,22-23H,17H2,1-4H3/t22-,23-/m0/s1
InChIKeyRLFVRJHJNCNYRL-GOTSBHOMSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
CID 6442896
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid
CID 70542154
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
CID 102478590
N-[1-(3-phenoxyphenyl)propan-2-ylidene]hydroxylamine
CID 142649594
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
1-[(E)-but-2-enyl]-3-phenoxybenzene
CID 23463492
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
CID 20571380
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene?
The IUPAC name of 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene (CID 154367873) is 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene?
The canonical SMILES for 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene is CC(C)=CC=C[C@H]1[C@H](Cc2cccc(Oc3ccccc3)c2)C1(C)C.
What is the InChIKey of 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene?
The InChIKey is RLFVRJHJNCNYRL-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H28O/c1-18(2)10-8-15-22-23(24(22,3)4)17-19-11-9-14-21(16-19)25-20-12-6-5-7-13-20/h5-16,22-23H,17H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene?
1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene has a molecular weight of 332.49 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene is sourced from PubChem (CID 154367873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).