(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate

C30H45ClO5 — CID 23038677

IUPAC(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
SMILESCCCCCCOc1c(OCCCCC)c(OCCCCC)c(OC(=O)CCC)c2c(Cl)cccc12
InChIInChI=1S/C30H45ClO5/c1-5-9-12-15-22-33-27-23-18-16-19-24(31)26(23)28(36-25(32)17-8-4)30(35-21-14-11-7-3)29(27)34-20-13-10-6-2/h16,18-19H,5-15,17,20-22H2,1-4H3
InChIKeyKNGYKPDSALVGBQ-UHFFFAOYSA-N
MW521.14 g/mol
LogP9.30
Rot. Bonds19

About (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate

(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate (PubChem CID 23038677) has the molecular formula C30H45ClO5 and a molecular weight of 521.14 g/mol. Its IUPAC name is (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
PubChem CID23038677
Molecular FormulaC30H45ClO5
Molecular Weight521.14 g/mol
Exact Mass520.30
IUPAC Name(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
SMILESCCCCCCOc1c(OCCCCC)c(OCCCCC)c(OC(=O)CCC)c2c(Cl)cccc12
InChIInChI=1S/C30H45ClO5/c1-5-9-12-15-22-33-27-23-18-16-19-24(31)26(23)28(36-25(32)17-8-4)30(35-21-14-11-7-3)29(27)34-20-13-10-6-2/h16,18-19H,5-15,17,20-22H2,1-4H3
InChIKeyKNGYKPDSALVGBQ-UHFFFAOYSA-N
XLogP9.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.14
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 23038602
1-chloro-9,10-didodecoxyanthracene
CID 139930048
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
3-chloro-2-heptoxybenzoic acid
CID 112611877
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
1,8-dichloro-9-pentoxyanthracene
CID 87876071
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453

Frequently Asked Questions

What is the IUPAC name of (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate?
The IUPAC name of (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate (CID 23038677) is (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate.
What is the SMILES notation for (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate?
The canonical SMILES for (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate is CCCCCCOc1c(OCCCCC)c(OCCCCC)c(OC(=O)CCC)c2c(Cl)cccc12.
What is the InChIKey of (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate?
The InChIKey is KNGYKPDSALVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClO5/c1-5-9-12-15-22-33-27-23-18-16-19-24(31)26(23)28(36-25(32)17-8-4)30(35-21-14-11-7-3)29(27)34-20-13-10-6-2/h16,18-19H,5-15,17,20-22H2,1-4H3.
What are the key properties of (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate?
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate has a molecular weight of 521.14 g/mol, XLogP of 9.30, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate is sourced from PubChem (CID 23038677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).