8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol

C37H36Cl2F6O4 — CID 157244243

IUPAC8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol
SMILESCC(O)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1.O=Cc1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1
InChIInChI=1S/C19H20ClF3O2.C18H16ClF3O2/c1-11(24)13-3-2-12-4-9-17(18(20)16(12)10-13)25-15-7-5-14(6-8-15)19(21,22)23;19-17-15-9-11(10-23)1-2-12(15)3-8-16(17)24-14-6-4-13(5-7-14)18(20,21)22/h2-4,9-11,14-15,24H,5-8H2,1H3;1-3,8-10,13-14H,4-7H2
InChIKeyAVOKPAMIOWFMJA-UHFFFAOYSA-N
MW729.59 g/mol
LogP11.85
Rot. Bonds6

About 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol

8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol (PubChem CID 157244243) has the molecular formula C37H36Cl2F6O4 and a molecular weight of 729.59 g/mol. Its IUPAC name is 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol.

Molecular Properties

Compound Name8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol
PubChem CID157244243
Molecular FormulaC37H36Cl2F6O4
Molecular Weight729.59 g/mol
Exact Mass728.19
IUPAC Name8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol
SMILESCC(O)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1.O=Cc1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1
InChIInChI=1S/C19H20ClF3O2.C18H16ClF3O2/c1-11(24)13-3-2-12-4-9-17(18(20)16(12)10-13)25-15-7-5-14(6-8-15)19(21,22)23;19-17-15-9-11(10-23)1-2-12(15)3-8-16(17)24-14-6-4-13(5-7-14)18(20,21)22/h2-4,9-11,14-15,24H,5-8H2,1H3;1-3,8-10,13-14H,4-7H2
InChIKeyAVOKPAMIOWFMJA-UHFFFAOYSA-N
XLogP11.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.59
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol?
The IUPAC name of 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol (CID 157244243) is 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol.
What is the SMILES notation for 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol?
The canonical SMILES for 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol is CC(O)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1.O=Cc1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1.
What is the InChIKey of 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol?
The InChIKey is AVOKPAMIOWFMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3O2.C18H16ClF3O2/c1-11(24)13-3-2-12-4-9-17(18(20)16(12)10-13)25-15-7-5-14(6-8-15)19(21,22)23;19-17-15-9-11(10-23)1-2-12(15)3-8-16(17)24-14-6-4-13(5-7-14)18(20,21)22/h2-4,9-11,14-15,24H,5-8H2,1H3;1-3,8-10,13-14H,4-7H2.
What are the key properties of 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol?
8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol has a molecular weight of 729.59 g/mol, XLogP of 11.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalene-2-carbaldehyde;1-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanol is sourced from PubChem (CID 157244243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).