[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate

C31H38ClFO6 — CID 67897943

IUPAC[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCCCCC(C)(C)C(=O)Oc1c(OCCC)c(OCCC)c(OC(=O)C2(F)C=CC=CC2)c2ccc(Cl)cc12
InChIInChI=1S/C31H38ClFO6/c1-6-9-15-30(4,5)28(34)38-25-23-20-21(32)13-14-22(23)24(26(36-18-7-2)27(25)37-19-8-3)39-29(35)31(33)16-11-10-12-17-31/h10-14,16,20H,6-9,15,17-19H2,1-5H3
InChIKeyGAOGFCHIJNVYCF-UHFFFAOYSA-N
MW561.09 g/mol
LogP8.32
Rot. Bonds13

About [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate

[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 67897943) has the molecular formula C31H38ClFO6 and a molecular weight of 561.09 g/mol. Its IUPAC name is [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID67897943
Molecular FormulaC31H38ClFO6
Molecular Weight561.09 g/mol
Exact Mass560.23
IUPAC Name[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCCCCC(C)(C)C(=O)Oc1c(OCCC)c(OCCC)c(OC(=O)C2(F)C=CC=CC2)c2ccc(Cl)cc12
InChIInChI=1S/C31H38ClFO6/c1-6-9-15-30(4,5)28(34)38-25-23-20-21(32)13-14-22(23)24(26(36-18-7-2)27(25)37-19-8-3)39-29(35)31(33)16-11-10-12-17-31/h10-14,16,20H,6-9,15,17-19H2,1-5H3
InChIKeyGAOGFCHIJNVYCF-UHFFFAOYSA-N
XLogP8.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.09
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate (CID 67897943) is [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate is CCCCC(C)(C)C(=O)Oc1c(OCCC)c(OCCC)c(OC(=O)C2(F)C=CC=CC2)c2ccc(Cl)cc12.
What is the InChIKey of [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GAOGFCHIJNVYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFO6/c1-6-9-15-30(4,5)28(34)38-25-23-20-21(32)13-14-22(23)24(26(36-18-7-2)27(25)37-19-8-3)39-29(35)31(33)16-11-10-12-17-31/h10-14,16,20H,6-9,15,17-19H2,1-5H3.
What are the key properties of [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate?
[6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 561.09 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2,2-dimethylhexanoyloxy)-2,3-dipropoxynaphthalen-1-yl] 1-fluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67897943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).