benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate

C22H18O4 — CID 176830359

IUPACbenzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate
SMILESCC(=O)/C=C/c1cccc2ccc(OC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C22H18O4/c1-16(23)10-11-18-8-5-9-19-12-13-20(14-21(18)19)26-22(24)25-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3/b11-10+
InChIKeyNNDDDCQWPOYMEJ-ZHACJKMWSA-N
MW346.38 g/mol
LogP5.16
Rot. Bonds5

About benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate

benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate (PubChem CID 176830359) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate.

Molecular Properties

Compound Namebenzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate
PubChem CID176830359
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Namebenzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate
SMILESCC(=O)/C=C/c1cccc2ccc(OC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C22H18O4/c1-16(23)10-11-18-8-5-9-19-12-13-20(14-21(18)19)26-22(24)25-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3/b11-10+
InChIKeyNNDDDCQWPOYMEJ-ZHACJKMWSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-3-(7-methoxynaphthalen-1-yl)prop-2-enamide
CID 144612318
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
CID 91160431
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl (2,3-dichloroquinoxalin-6-yl) carbonate
CID 88658068
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl (4-formylphenyl) carbonate
CID 11334337
3-anthracen-1-ylprop-2-enamide
CID 118453469
N-(7-phenylmethoxynaphthalen-1-yl)acetamide
CID 91699937
3-tetracen-1-ylprop-2-enamide
CID 118453445
[4-(aminomethyl)phenyl] naphthalen-2-yl carbonate
CID 86295383
2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate
CID 123421696
benzyl 3-acetyloxybenzoate
CID 11334719

Frequently Asked Questions

What is the IUPAC name of benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate?
The IUPAC name of benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate (CID 176830359) is benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate.
What is the SMILES notation for benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate?
The canonical SMILES for benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate is CC(=O)/C=C/c1cccc2ccc(OC(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate?
The InChIKey is NNDDDCQWPOYMEJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H18O4/c1-16(23)10-11-18-8-5-9-19-12-13-20(14-21(18)19)26-22(24)25-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3/b11-10+.
What are the key properties of benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate?
benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate has a molecular weight of 346.38 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [8-[(E)-3-oxobut-1-enyl]naphthalen-2-yl] carbonate is sourced from PubChem (CID 176830359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).