(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate

C32H32O8 — CID 19886882

IUPAC(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
SMILESCCCCOC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(=O)OCCCC)c2ccccc12
InChIInChI=1S/C32H32O8/c1-3-5-21-35-31(33)39-27-25-19-13-14-20-26(25)28(40-32(34)36-22-6-4-2)30(38-24-17-11-8-12-18-24)29(27)37-23-15-9-7-10-16-23/h7-20H,3-6,21-22H2,1-2H3
InChIKeyNIGYBRDIOYITLM-UHFFFAOYSA-N
MW544.60 g/mol
LogP9.06
Rot. Bonds12

About (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate

(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate (PubChem CID 19886882) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate.

Molecular Properties

Compound Name(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
PubChem CID19886882
Molecular FormulaC32H32O8
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Name(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
SMILESCCCCOC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(=O)OCCCC)c2ccccc12
InChIInChI=1S/C32H32O8/c1-3-5-21-35-31(33)39-27-25-19-13-14-20-26(25)28(40-32(34)36-22-6-4-2)30(38-24-17-11-8-12-18-24)29(27)37-23-15-9-7-10-16-23/h7-20H,3-6,21-22H2,1-2H3
InChIKeyNIGYBRDIOYITLM-UHFFFAOYSA-N
XLogP9.06
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 23038618
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
naphthalen-1-yl pentyl carbonate
CID 175011067
(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
CID 135239666
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
[4-(methylcarbamoyloxy)-2,3-diphenoxynaphthalen-1-yl] N-methylcarbamate
CID 14302866
butyl 2-phenoxyprop-2-enoate
CID 134306076
4-(N-butylanilino)butyl phenyl carbonate
CID 21419980
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424
4-dodecoxycarbonyloxybenzoic acid
CID 54565697

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate?
The IUPAC name of (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate (CID 19886882) is (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate.
What is the SMILES notation for (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate?
The canonical SMILES for (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate is CCCCOC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(=O)OCCCC)c2ccccc12.
What is the InChIKey of (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate?
The InChIKey is NIGYBRDIOYITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O8/c1-3-5-21-35-31(33)39-27-25-19-13-14-20-26(25)28(40-32(34)36-22-6-4-2)30(38-24-17-11-8-12-18-24)29(27)37-23-15-9-7-10-16-23/h7-20H,3-6,21-22H2,1-2H3.
What are the key properties of (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate?
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate has a molecular weight of 544.60 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate is sourced from PubChem (CID 19886882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).