(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene

C24H22ClN5O2 — CID 143697600

IUPAC(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene
SMILESC=CC.O=C(/C=C/c1ccc2ccccc2c1)Nc1cc(Cl)ccc1OCc1nn[nH]n1
InChIInChI=1S/C21H16ClN5O2.C3H6/c22-17-8-9-19(29-13-20-24-26-27-25-20)18(12-17)23-21(28)10-6-14-5-7-15-3-1-2-4-16(15)11-14;1-3-2/h1-12H,13H2,(H,23,28)(H,24,25,26,27);3H,1H2,2H3/b10-6+;
InChIKeyFRZIHBMPKRROJA-AAGWESIMSA-N
MW447.93 g/mol
LogP5.43
Rot. Bonds6

About (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene

(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene (PubChem CID 143697600) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene
PubChem CID143697600
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene
SMILESC=CC.O=C(/C=C/c1ccc2ccccc2c1)Nc1cc(Cl)ccc1OCc1nn[nH]n1
InChIInChI=1S/C21H16ClN5O2.C3H6/c22-17-8-9-19(29-13-20-24-26-27-25-20)18(12-17)23-21(28)10-6-14-5-7-15-3-1-2-4-16(15)11-14;1-3-2/h1-12H,13H2,(H,23,28)(H,24,25,26,27);3H,1H2,2H3/b10-6+;
InChIKeyFRZIHBMPKRROJA-AAGWESIMSA-N
XLogP5.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-naphthalen-2-ylprop-2-enamide
CID 68576695
(E)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-naphthalen-2-ylprop-2-enamide
CID 25064125
4-chloro-N-methylsulfonyl-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]benzamide
CID 25064762
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-N-(5-chloro-2-phenoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551959
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67337593
5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid
CID 154268180
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
(E)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 98674038
N-(2-acetamido-5-chlorophenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 75941692
N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 76878434
N-(2-bromophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4283730

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene?
The IUPAC name of (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene (CID 143697600) is (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene.
What is the SMILES notation for (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene?
The canonical SMILES for (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene is C=CC.O=C(/C=C/c1ccc2ccccc2c1)Nc1cc(Cl)ccc1OCc1nn[nH]n1.
What is the InChIKey of (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene?
The InChIKey is FRZIHBMPKRROJA-AAGWESIMSA-N. The full InChI is InChI=1S/C21H16ClN5O2.C3H6/c22-17-8-9-19(29-13-20-24-26-27-25-20)18(12-17)23-21(28)10-6-14-5-7-15-3-1-2-4-16(15)11-14;1-3-2/h1-12H,13H2,(H,23,28)(H,24,25,26,27);3H,1H2,2H3/b10-6+;.
What are the key properties of (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene?
(E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene has a molecular weight of 447.93 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-naphthalen-2-ylprop-2-enamide;prop-1-ene is sourced from PubChem (CID 143697600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).