(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate

C27H30ClFO6 — CID 149158570

IUPAC(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCCCOc1c(OCCC)c(OC(=O)C2(F)C=CC=CC2)c2cc(Cl)ccc2c1OC(=O)CCC
InChIInChI=1S/C27H30ClFO6/c1-4-10-21(30)34-22-19-12-11-18(28)17-20(19)23(25(33-16-6-3)24(22)32-15-5-2)35-26(31)27(29)13-8-7-9-14-27/h7-9,11-13,17H,4-6,10,14-16H2,1-3H3
InChIKeyXHYQMONHEYXCMZ-UHFFFAOYSA-N
MW504.98 g/mol
LogP6.91
Rot. Bonds11

About (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate

(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 149158570) has the molecular formula C27H30ClFO6 and a molecular weight of 504.98 g/mol. Its IUPAC name is (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID149158570
Molecular FormulaC27H30ClFO6
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCCCOc1c(OCCC)c(OC(=O)C2(F)C=CC=CC2)c2cc(Cl)ccc2c1OC(=O)CCC
InChIInChI=1S/C27H30ClFO6/c1-4-10-21(30)34-22-19-12-11-18(28)17-20(19)23(25(33-16-6-3)24(22)32-15-5-2)35-26(31)27(29)13-8-7-9-14-27/h7-9,11-13,17H,4-6,10,14-16H2,1-3H3
InChIKeyXHYQMONHEYXCMZ-UHFFFAOYSA-N
XLogP6.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 56.91
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 (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate (CID 149158570) is (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate is CCCOc1c(OCCC)c(OC(=O)C2(F)C=CC=CC2)c2cc(Cl)ccc2c1OC(=O)CCC.
What is the InChIKey of (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XHYQMONHEYXCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFO6/c1-4-10-21(30)34-22-19-12-11-18(28)17-20(19)23(25(33-16-6-3)24(22)32-15-5-2)35-26(31)27(29)13-8-7-9-14-27/h7-9,11-13,17H,4-6,10,14-16H2,1-3H3.
What are the key properties of (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate?
(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 504.98 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 149158570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).