(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate

C33H41ClO6 — CID 23038376

IUPAC(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
SMILESCCCCCCCC(=O)Oc1c(OCCC)c(OCCC)c(OC(=O)c2ccc(CC)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C33H41ClO6/c1-5-9-10-11-12-13-28(35)39-29-26-19-18-25(34)22-27(26)30(32(38-21-7-3)31(29)37-20-6-2)40-33(36)24-16-14-23(8-4)15-17-24/h14-19,22H,5-13,20-21H2,1-4H3
InChIKeyIWIJVJQTDRRHPF-UHFFFAOYSA-N
MW569.14 g/mol
LogP9.12
Rot. Bonds16

About (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate

(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate (PubChem CID 23038376) has the molecular formula C33H41ClO6 and a molecular weight of 569.14 g/mol. Its IUPAC name is (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate.

Molecular Properties

Compound Name(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
PubChem CID23038376
Molecular FormulaC33H41ClO6
Molecular Weight569.14 g/mol
Exact Mass568.26
IUPAC Name(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
SMILESCCCCCCCC(=O)Oc1c(OCCC)c(OCCC)c(OC(=O)c2ccc(CC)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C33H41ClO6/c1-5-9-10-11-12-13-28(35)39-29-26-19-18-25(34)22-27(26)30(32(38-21-7-3)31(29)37-20-6-2)40-33(36)24-16-14-23(8-4)15-17-24/h14-19,22H,5-13,20-21H2,1-4H3
InChIKeyIWIJVJQTDRRHPF-UHFFFAOYSA-N
XLogP9.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.14
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
CID 23038540
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
CID 23038898
(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
CID 149158570
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-dioctoxyanthracene
CID 135239618

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
The IUPAC name of (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate (CID 23038376) is (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate.
What is the SMILES notation for (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
The canonical SMILES for (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate is CCCCCCCC(=O)Oc1c(OCCC)c(OCCC)c(OC(=O)c2ccc(CC)cc2)c2cc(Cl)ccc12.
What is the InChIKey of (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
The InChIKey is IWIJVJQTDRRHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClO6/c1-5-9-10-11-12-13-28(35)39-29-26-19-18-25(34)22-27(26)30(32(38-21-7-3)31(29)37-20-6-2)40-33(36)24-16-14-23(8-4)15-17-24/h14-19,22H,5-13,20-21H2,1-4H3.
What are the key properties of (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate?
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate has a molecular weight of 569.14 g/mol, XLogP of 9.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate is sourced from PubChem (CID 23038376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).