[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone

C31H29BrO5 — CID 71455011

IUPAC[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(OCCCBr)c(C(=O)c2ccc(OCc3ccccc3)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H29BrO5/c1-34-27-19-28(35-18-8-17-32)30(29(20-27)37-22-24-11-6-3-7-12-24)31(33)25-13-15-26(16-14-25)36-21-23-9-4-2-5-10-23/h2-7,9-16,19-20H,8,17-18,21-22H2,1H3
InChIKeyFUZRSVKDFNUEJT-UHFFFAOYSA-N
MW561.47 g/mol
LogP7.25
Rot. Bonds13

About [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone

[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone (PubChem CID 71455011) has the molecular formula C31H29BrO5 and a molecular weight of 561.47 g/mol. Its IUPAC name is [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone
PubChem CID71455011
Molecular FormulaC31H29BrO5
Molecular Weight561.47 g/mol
Exact Mass560.12
IUPAC Name[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(OCCCBr)c(C(=O)c2ccc(OCc3ccccc3)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H29BrO5/c1-34-27-19-28(35-18-8-17-32)30(29(20-27)37-22-24-11-6-3-7-12-24)31(33)25-13-15-26(16-14-25)36-21-23-9-4-2-5-10-23/h2-7,9-16,19-20H,8,17-18,21-22H2,1H3
InChIKeyFUZRSVKDFNUEJT-UHFFFAOYSA-N
XLogP7.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
(4-phenylmethoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18513508
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone?
The IUPAC name of [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone (CID 71455011) is [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone is COc1cc(OCCCBr)c(C(=O)c2ccc(OCc3ccccc3)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone?
The InChIKey is FUZRSVKDFNUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrO5/c1-34-27-19-28(35-18-8-17-32)30(29(20-27)37-22-24-11-6-3-7-12-24)31(33)25-13-15-26(16-14-25)36-21-23-9-4-2-5-10-23/h2-7,9-16,19-20H,8,17-18,21-22H2,1H3.
What are the key properties of [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone?
[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone has a molecular weight of 561.47 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 71455011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).