methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate

C16H18FNO2 — CID 143262000

IUPACmethyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate
SMILESC=C/C(=C\C(F)=C/C)c1ccc(CNC(=O)OC)cc1
InChIInChI=1S/C16H18FNO2/c1-4-13(10-15(17)5-2)14-8-6-12(7-9-14)11-18-16(19)20-3/h4-10H,1,11H2,2-3H3,(H,18,19)/b13-10+,15-5+
InChIKeyBXRKGVULXFBWAQ-LSYLLSSQSA-N
MW275.32 g/mol
LogP3.99
Rot. Bonds5

About methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate

methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate (PubChem CID 143262000) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate
PubChem CID143262000
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate
SMILESC=C/C(=C\C(F)=C/C)c1ccc(CNC(=O)OC)cc1
InChIInChI=1S/C16H18FNO2/c1-4-13(10-15(17)5-2)14-8-6-12(7-9-14)11-18-16(19)20-3/h4-10H,1,11H2,2-3H3,(H,18,19)/b13-10+,15-5+
InChIKeyBXRKGVULXFBWAQ-LSYLLSSQSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
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methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
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methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
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tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]-2-iodobutanamide
CID 129312841
methyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 47300199
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
CID 176920069
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate (CID 143262000) is methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate is C=C/C(=C\C(F)=C/C)c1ccc(CNC(=O)OC)cc1.
What is the InChIKey of methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate?
The InChIKey is BXRKGVULXFBWAQ-LSYLLSSQSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-4-13(10-15(17)5-2)14-8-6-12(7-9-14)11-18-16(19)20-3/h4-10H,1,11H2,2-3H3,(H,18,19)/b13-10+,15-5+.
What are the key properties of methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate?
methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate has a molecular weight of 275.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 143262000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).