2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde

C21H29FO2 — CID 10980503

IUPAC2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde
SMILESCC(C)c1cc(C2=C(C=O)CCC2)c(OCCCF)c(C(C)C)c1
InChIInChI=1S/C21H29FO2/c1-14(2)17-11-19(15(3)4)21(24-10-6-9-22)20(12-17)18-8-5-7-16(18)13-23/h11-15H,5-10H2,1-4H3
InChIKeyJSMNTPUNBSRANN-UHFFFAOYSA-N
MW332.46 g/mol
LogP5.81
Rot. Bonds8

About 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde

2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde (PubChem CID 10980503) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde
PubChem CID10980503
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde
SMILESCC(C)c1cc(C2=C(C=O)CCC2)c(OCCCF)c(C(C)C)c1
InChIInChI=1S/C21H29FO2/c1-14(2)17-11-19(15(3)4)21(24-10-6-9-22)20(12-17)18-8-5-7-16(18)13-23/h11-15H,5-10H2,1-4H3
InChIKeyJSMNTPUNBSRANN-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde
CID 11824248
5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
CID 85060845
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 10274512
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
1,3,5-tri(propan-2-yl)-2-[2-(1-propan-2-yloxyethoxy)ethoxy]benzene
CID 59782939
[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
CID 175284846
1-[(2Z,4E,6E)-3,6-dimethylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)-2-propoxybenzene
CID 142051706
methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate
CID 69217714
5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 85040824

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde?
The IUPAC name of 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde (CID 10980503) is 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde.
What is the SMILES notation for 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde?
The canonical SMILES for 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde is CC(C)c1cc(C2=C(C=O)CCC2)c(OCCCF)c(C(C)C)c1.
What is the InChIKey of 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde?
The InChIKey is JSMNTPUNBSRANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO2/c1-14(2)17-11-19(15(3)4)21(24-10-6-9-22)20(12-17)18-8-5-7-16(18)13-23/h11-15H,5-10H2,1-4H3.
What are the key properties of 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde?
2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde has a molecular weight of 332.46 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde is sourced from PubChem (CID 10980503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).