1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene

C39H48O2 — CID 118498507

IUPAC1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
SMILESCCCCCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C39H48O2/c1-3-5-7-9-17-31-40-37-27-23-35(24-28-37)39(33-19-13-11-14-20-33,34-21-15-12-16-22-34)36-25-29-38(30-26-36)41-32-18-10-8-6-4-2/h11-16,19-30H,3-10,17-18,31-32H2,1-2H3
InChIKeyUAECVDGKFNSPEZ-UHFFFAOYSA-N
MW548.81 g/mol
LogP10.77
Rot. Bonds18

About 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene

1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene (PubChem CID 118498507) has the molecular formula C39H48O2 and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
PubChem CID118498507
Molecular FormulaC39H48O2
Molecular Weight548.81 g/mol
Exact Mass548.37
IUPAC Name1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
SMILESCCCCCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C39H48O2/c1-3-5-7-9-17-31-40-37-27-23-35(24-28-37)39(33-19-13-11-14-20-33,34-21-15-12-16-22-34)36-25-29-38(30-26-36)41-32-18-10-8-6-4-2/h11-16,19-30H,3-10,17-18,31-32H2,1-2H3
InChIKeyUAECVDGKFNSPEZ-UHFFFAOYSA-N
XLogP10.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
pentoxybenzene;undecane
CID 174778179
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
4-tert-butylphenol;pentoxybenzene
CID 161478542
1,4-dipentoxybenzene
CID 18314717
ethene;nonoxybenzene;sulfane
CID 174919596
1-pentoxy-4-phenylbenzene
CID 7021155
dodecoxybenzene;ethene;hydrate
CID 174804981
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
(4-decoxyphenyl)-phenylphosphane
CID 151554619

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene?
The IUPAC name of 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene (CID 118498507) is 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene?
The canonical SMILES for 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene is CCCCCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene?
The InChIKey is UAECVDGKFNSPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O2/c1-3-5-7-9-17-31-40-37-27-23-35(24-28-37)39(33-19-13-11-14-20-33,34-21-15-12-16-22-34)36-25-29-38(30-26-36)41-32-18-10-8-6-4-2/h11-16,19-30H,3-10,17-18,31-32H2,1-2H3.
What are the key properties of 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene?
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene has a molecular weight of 548.81 g/mol, XLogP of 10.77, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene is sourced from PubChem (CID 118498507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).