3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene

C15H15BrO2 — CID 142246561

IUPAC3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene
SMILESCOC1=CC(Br)=C(OCc2ccccc2)C=CC1
InChIInChI=1S/C15H15BrO2/c1-17-13-8-5-9-15(14(16)10-13)18-11-12-6-3-2-4-7-12/h2-7,9-10H,8,11H2,1H3
InChIKeyZMHQTMMWZJUJMT-UHFFFAOYSA-N
MW307.19 g/mol
LogP4.30
Rot. Bonds4

About 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene

3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene (PubChem CID 142246561) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene
PubChem CID142246561
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene
SMILESCOC1=CC(Br)=C(OCc2ccccc2)C=CC1
InChIInChI=1S/C15H15BrO2/c1-17-13-8-5-9-15(14(16)10-13)18-11-12-6-3-2-4-7-12/h2-7,9-10H,8,11H2,1H3
InChIKeyZMHQTMMWZJUJMT-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol
CID 124638488
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
4-phenylmethoxy-1H-indene
CID 118181545
7-fluoro-4-phenylmethoxy-1H-carbazole
CID 151540901
1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole
CID 142246558
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-(cyclohexa-2,4-dien-1-ylidenemethyl)-4-phenylmethoxybenzene
CID 152609738

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene?
The IUPAC name of 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene (CID 142246561) is 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene?
The canonical SMILES for 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene is COC1=CC(Br)=C(OCc2ccccc2)C=CC1.
What is the InChIKey of 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene?
The InChIKey is ZMHQTMMWZJUJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-17-13-8-5-9-15(14(16)10-13)18-11-12-6-3-2-4-7-12/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene?
3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene has a molecular weight of 307.19 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 142246561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).