1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene

C16H17FO — CID 144688837

IUPAC1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene
SMILESC/C=C/C1=CC=C(c2cc(OC)ccc2F)CC1
InChIInChI=1S/C16H17FO/c1-3-4-12-5-7-13(8-6-12)15-11-14(18-2)9-10-16(15)17/h3-5,7,9-11H,6,8H2,1-2H3/b4-3+
InChIKeyBGVSSJALQRMBLN-ONEGZZNKSA-N
MW244.31 g/mol
LogP4.51
Rot. Bonds3

About 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene

1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene (PubChem CID 144688837) has the molecular formula C16H17FO and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene.

Molecular Properties

Compound Name1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene
PubChem CID144688837
Molecular FormulaC16H17FO
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene
SMILESC/C=C/C1=CC=C(c2cc(OC)ccc2F)CC1
InChIInChI=1S/C16H17FO/c1-3-4-12-5-7-13(8-6-12)15-11-14(18-2)9-10-16(15)17/h3-5,7,9-11H,6,8H2,1-2H3/b4-3+
InChIKeyBGVSSJALQRMBLN-ONEGZZNKSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145014279
1-methoxy-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623760
4,5-difluoro-2-(2-fluoro-5-methoxyphenyl)benzaldehyde
CID 172909455
1-fluoro-4-methoxy-2-(2-methoxyphenyl)benzene
CID 69262125
4-fluoro-6-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-indene
CID 135189413
4-(2-fluoro-5-methoxyphenyl)-2,6-dimethylbenzaldehyde
CID 172876954
6-(2-fluoro-5-methoxyphenyl)-2,3-dihydroinden-1-one
CID 169409888
2-(2-fluoro-5-methoxyphenyl)-1H-imidazole-5-carbaldehyde
CID 87404424
6-(2-fluoro-5-methoxyphenyl)naphthalene-2-carboxylic acid
CID 172868745
5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-amine
CID 117297135
1,2-difluoro-4-methoxybenzene;oxolane
CID 174837143
2-fluoro-4-methoxyaniline
CID 3756383

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene?
The IUPAC name of 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene (CID 144688837) is 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene.
What is the SMILES notation for 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene?
The canonical SMILES for 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene is C/C=C/C1=CC=C(c2cc(OC)ccc2F)CC1.
What is the InChIKey of 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene?
The InChIKey is BGVSSJALQRMBLN-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H17FO/c1-3-4-12-5-7-13(8-6-12)15-11-14(18-2)9-10-16(15)17/h3-5,7,9-11H,6,8H2,1-2H3/b4-3+.
What are the key properties of 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene?
1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene has a molecular weight of 244.31 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]benzene is sourced from PubChem (CID 144688837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).