2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene

C22H20ClN3 — CID 139719716

IUPAC2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene
SMILESC[C@H](N=[N+]=[N-])[C@@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3/c1-16(25-26-24)22(19-11-13-21(23)14-12-19)8-4-5-17-9-10-18-6-2-3-7-20(18)15-17/h2-7,9-16,22H,8H2,1H3/b5-4+/t16-,22+/m0/s1
InChIKeyUFAJEXXJSCYSKH-XBQZDBRBSA-N
MW361.88 g/mol
LogP7.38
Rot. Bonds6

About 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene

2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene (PubChem CID 139719716) has the molecular formula C22H20ClN3 and a molecular weight of 361.88 g/mol. Its IUPAC name is 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene.

Molecular Properties

Compound Name2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene
PubChem CID139719716
Molecular FormulaC22H20ClN3
Molecular Weight361.88 g/mol
Exact Mass361.13
IUPAC Name2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene
SMILESC[C@H](N=[N+]=[N-])[C@@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3/c1-16(25-26-24)22(19-11-13-21(23)14-12-19)8-4-5-17-9-10-18-6-2-3-7-20(18)15-17/h2-7,9-16,22H,8H2,1H3/b5-4+/t16-,22+/m0/s1
InChIKeyUFAJEXXJSCYSKH-XBQZDBRBSA-N
XLogP7.38
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.88
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene?
The IUPAC name of 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene (CID 139719716) is 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene.
What is the SMILES notation for 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene?
The canonical SMILES for 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene is C[C@H](N=[N+]=[N-])[C@@H](C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene?
The InChIKey is UFAJEXXJSCYSKH-XBQZDBRBSA-N. The full InChI is InChI=1S/C22H20ClN3/c1-16(25-26-24)22(19-11-13-21(23)14-12-19)8-4-5-17-9-10-18-6-2-3-7-20(18)15-17/h2-7,9-16,22H,8H2,1H3/b5-4+/t16-,22+/m0/s1.
What are the key properties of 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene?
2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene has a molecular weight of 361.88 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4S,5S)-5-azido-4-(4-chlorophenyl)hex-1-enyl]naphthalene is sourced from PubChem (CID 139719716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).