[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate

C26H28O7 — CID 153323186

IUPAC[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cc(Oc2ccccc2)c(OC(=O)OCC(C)C)c2ccccc12
InChIInChI=1S/C26H28O7/c1-17(2)15-29-25(27)32-22-14-23(31-19-10-6-5-7-11-19)24(21-13-9-8-12-20(21)22)33-26(28)30-16-18(3)4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyOHDAIVHYSWQZCI-UHFFFAOYSA-N
MW452.50 g/mol
LogP6.97
Rot. Bonds8

About [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate

[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate (PubChem CID 153323186) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate
PubChem CID153323186
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cc(Oc2ccccc2)c(OC(=O)OCC(C)C)c2ccccc12
InChIInChI=1S/C26H28O7/c1-17(2)15-29-25(27)32-22-14-23(31-19-10-6-5-7-11-19)24(21-13-9-8-12-20(21)22)33-26(28)30-16-18(3)4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyOHDAIVHYSWQZCI-UHFFFAOYSA-N
XLogP6.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886888
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
CID 19886566
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239802
[4-(butylcarbamoyloxy)-3-phenoxynaphthalen-1-yl] N-butylcarbamate
CID 19886794
[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
CID 91704527
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
CID 19886882
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163406937
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate?
The IUPAC name of [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate (CID 153323186) is [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate?
The canonical SMILES for [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate is CC(C)COC(=O)Oc1cc(Oc2ccccc2)c(OC(=O)OCC(C)C)c2ccccc12.
What is the InChIKey of [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate?
The InChIKey is OHDAIVHYSWQZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O7/c1-17(2)15-29-25(27)32-22-14-23(31-19-10-6-5-7-11-19)24(21-13-9-8-12-20(21)22)33-26(28)30-16-18(3)4/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate?
[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate has a molecular weight of 452.50 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 153323186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).