benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate

C32H23ClO7 — CID 19886566

IUPACbenzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1cc(Oc2ccccc2)c(OC(=O)OCc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C32H23ClO7/c33-24-16-17-26-27(18-24)28(39-31(34)36-20-22-10-4-1-5-11-22)19-29(38-25-14-8-3-9-15-25)30(26)40-32(35)37-21-23-12-6-2-7-13-23/h1-19H,20-21H2
InChIKeyWRVLVXJWIUDQKI-UHFFFAOYSA-N
MW554.98 g/mol
LogP8.72
Rot. Bonds8

About benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate

benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate (PubChem CID 19886566) has the molecular formula C32H23ClO7 and a molecular weight of 554.98 g/mol. Its IUPAC name is benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate.

Molecular Properties

Compound Namebenzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
PubChem CID19886566
Molecular FormulaC32H23ClO7
Molecular Weight554.98 g/mol
Exact Mass554.11
IUPAC Namebenzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
SMILESO=C(OCc1ccccc1)Oc1cc(Oc2ccccc2)c(OC(=O)OCc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C32H23ClO7/c33-24-16-17-26-27(18-24)28(39-31(34)36-20-22-10-4-1-5-11-22)19-29(38-25-14-8-3-9-15-25)30(26)40-32(35)37-21-23-12-6-2-7-13-23/h1-19H,20-21H2
InChIKeyWRVLVXJWIUDQKI-UHFFFAOYSA-N
XLogP8.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.98
LogP ≤ 58.72
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

[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate
CID 153323186
benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate
CID 22363155
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887

Frequently Asked Questions

What is the IUPAC name of benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate?
The IUPAC name of benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate (CID 19886566) is benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate.
What is the SMILES notation for benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate?
The canonical SMILES for benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate is O=C(OCc1ccccc1)Oc1cc(Oc2ccccc2)c(OC(=O)OCc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate?
The InChIKey is WRVLVXJWIUDQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClO7/c33-24-16-17-26-27(18-24)28(39-31(34)36-20-22-10-4-1-5-11-22)19-29(38-25-14-8-3-9-15-25)30(26)40-32(35)37-21-23-12-6-2-7-13-23/h1-19H,20-21H2.
What are the key properties of benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate?
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate has a molecular weight of 554.98 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate is sourced from PubChem (CID 19886566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).