4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde

C46H61FN2O6 — CID 167635401

IUPAC4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde
SMILESCN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C23H31NO3.C16H25NO2.C7H5FO/c1-24(2)17-22(23(25)15-5-4-6-16-23)18-7-9-20(10-8-18)27-21-13-11-19(26-3)12-14-21;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7-3-1-6(5-9)2-4-7/h7-14,22,25H,4-6,15-17H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H
InChIKeyOKDRVHPSSADLBI-UHFFFAOYSA-N
MW757.00 g/mol
LogP9.20
Rot. Bonds12

About 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde (PubChem CID 167635401) has the molecular formula C46H61FN2O6 and a molecular weight of 757.00 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde
PubChem CID167635401
Molecular FormulaC46H61FN2O6
Molecular Weight757.00 g/mol
Exact Mass756.45
IUPAC Name4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde
SMILESCN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C23H31NO3.C16H25NO2.C7H5FO/c1-24(2)17-22(23(25)15-5-4-6-16-23)18-7-9-20(10-8-18)27-21-13-11-19(26-3)12-14-21;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7-3-1-6(5-9)2-4-7/h7-14,22,25H,4-6,15-17H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H
InChIKeyOKDRVHPSSADLBI-UHFFFAOYSA-N
XLogP9.20
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?
The IUPAC name of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde (CID 167635401) is 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde.
What is the SMILES notation for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?
The canonical SMILES for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde is CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.COc1ccc(Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?
The InChIKey is OKDRVHPSSADLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C16H25NO2.C7H5FO/c1-24(2)17-22(23(25)15-5-4-6-16-23)18-7-9-20(10-8-18)27-21-13-11-19(26-3)12-14-21;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7-3-1-6(5-9)2-4-7/h7-14,22,25H,4-6,15-17H2,1-3H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H.
What are the key properties of 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde?
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde has a molecular weight of 757.00 g/mol, XLogP of 9.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]cyclohexan-1-ol;4-fluorobenzaldehyde is sourced from PubChem (CID 167635401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).