(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate

C27H37ClO6 — CID 23038602

IUPAC(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate
SMILESCCCCCOc1c(OCCCCC)c(OC(=O)CCC)c2c(Cl)cccc2c1OC(=O)CC
InChIInChI=1S/C27H37ClO6/c1-5-9-11-17-31-26-24(33-21(29)8-4)19-15-13-16-20(28)23(19)25(34-22(30)14-7-3)27(26)32-18-12-10-6-2/h13,15-16H,5-12,14,17-18H2,1-4H3
InChIKeyHMAHUQCPEJGJBC-UHFFFAOYSA-N
MW493.04 g/mol
LogP7.65
Rot. Bonds15

About (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate

(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate (PubChem CID 23038602) has the molecular formula C27H37ClO6 and a molecular weight of 493.04 g/mol. Its IUPAC name is (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate
PubChem CID23038602
Molecular FormulaC27H37ClO6
Molecular Weight493.04 g/mol
Exact Mass492.23
IUPAC Name(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate
SMILESCCCCCOc1c(OCCCCC)c(OC(=O)CCC)c2c(Cl)cccc2c1OC(=O)CC
InChIInChI=1S/C27H37ClO6/c1-5-9-11-17-31-26-24(33-21(29)8-4)19-15-13-16-20(28)23(19)25(34-22(30)14-7-3)27(26)32-18-12-10-6-2/h13,15-16H,5-12,14,17-18H2,1-4H3
InChIKeyHMAHUQCPEJGJBC-UHFFFAOYSA-N
XLogP7.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 57.65
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

(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677
1-chloro-9,10-didodecoxyanthracene
CID 139930048
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1,8-dichloro-9-pentoxyanthracene
CID 87876071
3-chloro-2-heptoxybenzoic acid
CID 112611877
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
(3-chloro-2-octoxyphenyl)methanol
CID 112612718

Frequently Asked Questions

What is the IUPAC name of (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
The IUPAC name of (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate (CID 23038602) is (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate.
What is the SMILES notation for (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
The canonical SMILES for (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate is CCCCCOc1c(OCCCCC)c(OC(=O)CCC)c2c(Cl)cccc2c1OC(=O)CC.
What is the InChIKey of (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
The InChIKey is HMAHUQCPEJGJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClO6/c1-5-9-11-17-31-26-24(33-21(29)8-4)19-15-13-16-20(28)23(19)25(34-22(30)14-7-3)27(26)32-18-12-10-6-2/h13,15-16H,5-12,14,17-18H2,1-4H3.
What are the key properties of (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate has a molecular weight of 493.04 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate is sourced from PubChem (CID 23038602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).