(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide

C20H17N3O4 — CID 44576665

IUPAC(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide
SMILESCOc1ccc2cc(/C=C/C(=O)N=[N+]=[N-])c3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C20H17N3O4/c1-25-14-6-4-12-8-13(5-7-20(24)22-23-21)16-10-18(26-2)19(27-3)11-17(16)15(12)9-14/h4-11H,1-3H3/b7-5+
InChIKeyBNWWDWAESHQYGI-FNORWQNLSA-N
MW363.37 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide

(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide (PubChem CID 44576665) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide
PubChem CID44576665
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide
SMILESCOc1ccc2cc(/C=C/C(=O)N=[N+]=[N-])c3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C20H17N3O4/c1-25-14-6-4-12-8-13(5-7-20(24)22-23-21)16-10-18(26-2)19(27-3)11-17(16)15(12)9-14/h4-11H,1-3H3/b7-5+
InChIKeyBNWWDWAESHQYGI-FNORWQNLSA-N
XLogP4.87
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-[(Z)-5-azidopent-1-enyl]-2,3,6-trimethoxyphenanthrene
CID 16731953
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
CID 71534224
[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
CID 71336908
3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enoyl azide
CID 91053667
1,3,7-trimethoxynaphthalene
CID 102088907
2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
ethane;(E)-3-(7-methoxynaphthalen-1-yl)prop-2-enamide
CID 144612318
N-[(E)-2-(2,7-dimethoxynaphthalen-1-yl)ethenyl]acetamide
CID 71533431
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide?
The IUPAC name of (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide (CID 44576665) is (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide.
What is the SMILES notation for (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide?
The canonical SMILES for (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide is COc1ccc2cc(/C=C/C(=O)N=[N+]=[N-])c3cc(OC)c(OC)cc3c2c1.
What is the InChIKey of (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide?
The InChIKey is BNWWDWAESHQYGI-FNORWQNLSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-25-14-6-4-12-8-13(5-7-20(24)22-23-21)16-10-18(26-2)19(27-3)11-17(16)15(12)9-14/h4-11H,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide?
(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide has a molecular weight of 363.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide is sourced from PubChem (CID 44576665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).