methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate

C29H32INO5 — CID 86757340

IUPACmethyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
SMILESCOC(=O)/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccccc2c1I
InChIInChI=1S/C29H32INO5/c1-29(2,3)36-28(33)31(18-12-6-9-17-26(32)34-4)24-19-25(35-20-21-13-7-5-8-14-21)22-15-10-11-16-23(22)27(24)30/h5,7-11,13-17,19H,6,12,18,20H2,1-4H3/b17-9+
InChIKeyQNERVYRYTFGLGI-RQZCQDPDSA-N
MW601.48 g/mol
LogP7.27
Rot. Bonds9

About methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate

methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate (PubChem CID 86757340) has the molecular formula C29H32INO5 and a molecular weight of 601.48 g/mol. Its IUPAC name is methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
PubChem CID86757340
Molecular FormulaC29H32INO5
Molecular Weight601.48 g/mol
Exact Mass601.13
IUPAC Namemethyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
SMILESCOC(=O)/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccccc2c1I
InChIInChI=1S/C29H32INO5/c1-29(2,3)36-28(33)31(18-12-6-9-17-26(32)34-4)24-19-25(35-20-21-13-7-5-8-14-21)22-15-10-11-16-23(22)27(24)30/h5,7-11,13-17,19H,6,12,18,20H2,1-4H3/b17-9+
InChIKeyQNERVYRYTFGLGI-RQZCQDPDSA-N
XLogP7.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
CID 51031114
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
CID 22053380
tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 10506753
tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate
CID 54095441
tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 142046446
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
tert-butyl N-(1-bromo-7-cyano-4-phenylmethoxynaphthalen-2-yl)-N-(3-methylbut-2-enyl)carbamate
CID 10673564
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
CID 22053399
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
(1-iodo-4-phenylmethoxynaphthalen-2-yl) carbamate
CID 175264172

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The IUPAC name of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate (CID 86757340) is methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate is COC(=O)/C=C/CCCN(C(=O)OC(C)(C)C)c1cc(OCc2ccccc2)c2ccccc2c1I.
What is the InChIKey of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The InChIKey is QNERVYRYTFGLGI-RQZCQDPDSA-N. The full InChI is InChI=1S/C29H32INO5/c1-29(2,3)36-28(33)31(18-12-6-9-17-26(32)34-4)24-19-25(35-20-21-13-7-5-8-14-21)22-15-10-11-16-23(22)27(24)30/h5,7-11,13-17,19H,6,12,18,20H2,1-4H3/b17-9+.
What are the key properties of methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate has a molecular weight of 601.48 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(1-iodo-4-phenylmethoxynaphthalen-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate is sourced from PubChem (CID 86757340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).