1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene

C13H13ClO — CID 22415210

IUPAC1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene
SMILESCOC1=CCCC(c2ccc(Cl)cc2)=C1
InChIInChI=1S/C13H13ClO/c1-15-13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h4-9H,2-3H2,1H3
InChIKeyRTTFEOXAZJOFTR-UHFFFAOYSA-N
MW220.70 g/mol
LogP4.05
Rot. Bonds2

About 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene

1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene (PubChem CID 22415210) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene
PubChem CID22415210
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene
SMILESCOC1=CCCC(c2ccc(Cl)cc2)=C1
InChIInChI=1S/C13H13ClO/c1-15-13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h4-9H,2-3H2,1H3
InChIKeyRTTFEOXAZJOFTR-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene?
The IUPAC name of 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene (CID 22415210) is 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene.
What is the SMILES notation for 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene?
The canonical SMILES for 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene is COC1=CCCC(c2ccc(Cl)cc2)=C1.
What is the InChIKey of 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene?
The InChIKey is RTTFEOXAZJOFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c1-15-13-4-2-3-11(9-13)10-5-7-12(14)8-6-10/h4-9H,2-3H2,1H3.
What are the key properties of 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene?
1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene has a molecular weight of 220.70 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene is sourced from PubChem (CID 22415210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).