1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene

C19H23ClO — CID 18347356

IUPAC1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene
SMILESC=CCOc1c(CC2=CCC=C2)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C19H23ClO/c1-5-10-21-18-15(11-14-8-6-7-9-14)12-16(20)13-17(18)19(2,3)4/h5-6,8-9,12-13H,1,7,10-11H2,2-4H3
InChIKeyJECSKXBHTBTIJQ-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.63
Rot. Bonds5

About 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene

1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene (PubChem CID 18347356) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene
PubChem CID18347356
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene
SMILESC=CCOc1c(CC2=CCC=C2)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C19H23ClO/c1-5-10-21-18-15(11-14-8-6-7-9-14)12-16(20)13-17(18)19(2,3)4/h5-6,8-9,12-13H,1,7,10-11H2,2-4H3
InChIKeyJECSKXBHTBTIJQ-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene?
The IUPAC name of 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene (CID 18347356) is 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene?
The canonical SMILES for 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene is C=CCOc1c(CC2=CCC=C2)cc(Cl)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene?
The InChIKey is JECSKXBHTBTIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-5-10-21-18-15(11-14-8-6-7-9-14)12-16(20)13-17(18)19(2,3)4/h5-6,8-9,12-13H,1,7,10-11H2,2-4H3.
What are the key properties of 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene?
1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene has a molecular weight of 302.85 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene is sourced from PubChem (CID 18347356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).