2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol

C29H37BrO5 — CID 139636739

IUPAC2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol
SMILESCOC1(OC)C=CC(C(OCC(CO)OCCCCCBr)(c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C29H37BrO5/c1-32-28(33-2)18-16-26(17-19-28)29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)35-23-27(22-31)34-21-11-5-10-20-30/h3-4,6-9,12-18,27,31H,5,10-11,19-23H2,1-2H3
InChIKeyYIBOFBRYSIUJKA-UHFFFAOYSA-N
MW545.51 g/mol
LogP5.76
Rot. Bonds15

About 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol

2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol (PubChem CID 139636739) has the molecular formula C29H37BrO5 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol.

Molecular Properties

Compound Name2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol
PubChem CID139636739
Molecular FormulaC29H37BrO5
Molecular Weight545.51 g/mol
Exact Mass544.18
IUPAC Name2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol
SMILESCOC1(OC)C=CC(C(OCC(CO)OCCCCCBr)(c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C29H37BrO5/c1-32-28(33-2)18-16-26(17-19-28)29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)35-23-27(22-31)34-21-11-5-10-20-30/h3-4,6-9,12-18,27,31H,5,10-11,19-23H2,1-2H3
InChIKeyYIBOFBRYSIUJKA-UHFFFAOYSA-N
XLogP5.76
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol with MolForge

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Related Compounds

1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 139633696
ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
CID 162210371
2,3-bis(12-bromododecoxy)propan-1-ol
CID 10674851
N-(2-heptoxy-3-trityloxypropyl)dodecanamide
CID 11734758
N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
N-(2-pentoxy-3-trityloxypropyl)dodecanamide
CID 11093112
N-(2-nonadecoxy-3-trityloxypropyl)octadecanamide
CID 10876654
2-hex-1-enoxy-3-trityloxypropan-1-ol
CID 90954826
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 59819529
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol?
The IUPAC name of 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol (CID 139636739) is 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol.
What is the SMILES notation for 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol?
The canonical SMILES for 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol is COC1(OC)C=CC(C(OCC(CO)OCCCCCBr)(c2ccccc2)c2ccccc2)=CC1.
What is the InChIKey of 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol?
The InChIKey is YIBOFBRYSIUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrO5/c1-32-28(33-2)18-16-26(17-19-28)29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)35-23-27(22-31)34-21-11-5-10-20-30/h3-4,6-9,12-18,27,31H,5,10-11,19-23H2,1-2H3.
What are the key properties of 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol?
2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol has a molecular weight of 545.51 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentoxy)-3-[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]propan-1-ol is sourced from PubChem (CID 139636739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).