benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate

C25H31NO3 — CID 11025634

IUPACbenzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
SMILESC=CC[C@@H](CCCOCc1ccccc1)N(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-12-24(17-11-19-28-20-22-13-7-5-8-14-22)26(18-4-2)25(27)29-21-23-15-9-6-10-16-23/h3-10,13-16,24H,1-2,11-12,17-21H2/t24-/m0/s1
InChIKeyNLOJSENERIEOSI-DEOSSOPVSA-N
MW393.53 g/mol
LogP5.75
Rot. Bonds13

About benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate

benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate (PubChem CID 11025634) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
PubChem CID11025634
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namebenzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
SMILESC=CC[C@@H](CCCOCc1ccccc1)N(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-12-24(17-11-19-28-20-22-13-7-5-8-14-22)26(18-4-2)25(27)29-21-23-15-9-6-10-16-23/h3-10,13-16,24H,1-2,11-12,17-21H2/t24-/m0/s1
InChIKeyNLOJSENERIEOSI-DEOSSOPVSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4R)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45102918
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
4-(bromomethyl)hept-6-enoxymethylbenzene
CID 131093267
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
CID 19874730
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate
CID 102325406
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
CID 10475514
benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
CID 102450773

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate (CID 11025634) is benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate is C=CC[C@@H](CCCOCc1ccccc1)N(CC=C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is NLOJSENERIEOSI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-12-24(17-11-19-28-20-22-13-7-5-8-14-22)26(18-4-2)25(27)29-21-23-15-9-6-10-16-23/h3-10,13-16,24H,1-2,11-12,17-21H2/t24-/m0/s1.
What are the key properties of benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 393.53 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11025634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).