2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide

C25H22N2O2 — CID 149436717

IUPAC2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide
SMILESC#Cc1ccc(/N=C/C(C(=O)NCCC)=C(O)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H22N2O2/c1-3-16-26-25(29)23(17-27-20-14-12-18(4-2)13-15-20)24(28)22-11-7-9-19-8-5-6-10-21(19)22/h2,5-15,17,28H,3,16H2,1H3,(H,26,29)/b24-23?,27-17+
InChIKeyHQQUPHNIKBPSPY-ZWAXEXOQSA-N
MW382.46 g/mol
LogP5.02
Rot. Bonds6

About 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide

2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide (PubChem CID 149436717) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide
PubChem CID149436717
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide
SMILESC#Cc1ccc(/N=C/C(C(=O)NCCC)=C(O)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H22N2O2/c1-3-16-26-25(29)23(17-27-20-14-12-18(4-2)13-15-20)24(28)22-11-7-9-19-8-5-6-10-21(19)22/h2,5-15,17,28H,3,16H2,1H3,(H,26,29)/b24-23?,27-17+
InChIKeyHQQUPHNIKBPSPY-ZWAXEXOQSA-N
XLogP5.02
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
CID 152757459
3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide
CID 152757467
N'-phenyl-N-propyloxamide
CID 2291438
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
N-dodecylnaphthalene-1-carboxamide
CID 4278758
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
CID 122385874
3-hydroxy-N-propylnaphthalene-1-carboxamide
CID 139771851
ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate
CID 173103144
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
ethane;N-ethylnaphthalene-1-carboxamide;propane
CID 144944456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide?
The IUPAC name of 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide (CID 149436717) is 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide.
What is the SMILES notation for 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide?
The canonical SMILES for 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide is C#Cc1ccc(/N=C/C(C(=O)NCCC)=C(O)c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide?
The InChIKey is HQQUPHNIKBPSPY-ZWAXEXOQSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-3-16-26-25(29)23(17-27-20-14-12-18(4-2)13-15-20)24(28)22-11-7-9-19-8-5-6-10-21(19)22/h2,5-15,17,28H,3,16H2,1H3,(H,26,29)/b24-23?,27-17+.
What are the key properties of 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide?
2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide has a molecular weight of 382.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide is sourced from PubChem (CID 149436717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).