tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate

C26H28INO4 — CID 10506753

IUPACtert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(OC)cc2c1I
InChIInChI=1S/C26H28INO4/c1-6-14-28(25(29)32-26(2,3)4)22-16-23(31-17-18-10-8-7-9-11-18)20-13-12-19(30-5)15-21(20)24(22)27/h6-13,15-16H,1,14,17H2,2-5H3
InChIKeyDODTYGOWMKVBSA-UHFFFAOYSA-N
MW545.42 g/mol
LogP6.96
Rot. Bonds7

About tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate

tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate (PubChem CID 10506753) has the molecular formula C26H28INO4 and a molecular weight of 545.42 g/mol. Its IUPAC name is tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
PubChem CID10506753
Molecular FormulaC26H28INO4
Molecular Weight545.42 g/mol
Exact Mass545.11
IUPAC Nametert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(OC)cc2c1I
InChIInChI=1S/C26H28INO4/c1-6-14-28(25(29)32-26(2,3)4)22-16-23(31-17-18-10-8-7-9-11-18)20-13-12-19(30-5)15-21(20)24(22)27/h6-13,15-16H,1,14,17H2,2-5H3
InChIKeyDODTYGOWMKVBSA-UHFFFAOYSA-N
XLogP6.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 142046446
methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
CID 86757340
tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
CID 51031114
tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate
CID 54095441
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
CID 22053380
tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
CID 10673564
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate
CID 102010407
tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate
CID 102053748
3,5-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-N-prop-2-enylbenzamide
CID 55917567
tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
CID 86639381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate (CID 10506753) is tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccc(OC)cc2c1I.
What is the InChIKey of tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
The InChIKey is DODTYGOWMKVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28INO4/c1-6-14-28(25(29)32-26(2,3)4)22-16-23(31-17-18-10-8-7-9-11-18)20-13-12-19(30-5)15-21(20)24(22)27/h6-13,15-16H,1,14,17H2,2-5H3.
What are the key properties of tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate?
tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate has a molecular weight of 545.42 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 10506753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).