N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide

C25H24N2O4 — CID 175574114

IUPACN-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide
SMILESO=C(C=Cc1cccc(NC(=O)C2(c3ccc4ccccc4c3)CCOCC2)c1)NO
InChIInChI=1S/C25H24N2O4/c28-23(27-30)11-8-18-4-3-7-22(16-18)26-24(29)25(12-14-31-15-13-25)21-10-9-19-5-1-2-6-20(19)17-21/h1-11,16-17,30H,12-15H2,(H,26,29)(H,27,28)
InChIKeyUMFHIJXFDOPBKQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.05
Rot. Bonds5

About N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide

N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide (PubChem CID 175574114) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide
PubChem CID175574114
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide
SMILESO=C(C=Cc1cccc(NC(=O)C2(c3ccc4ccccc4c3)CCOCC2)c1)NO
InChIInChI=1S/C25H24N2O4/c28-23(27-30)11-8-18-4-3-7-22(16-18)26-24(29)25(12-14-31-15-13-25)21-10-9-19-5-1-2-6-20(19)17-21/h1-11,16-17,30H,12-15H2,(H,26,29)(H,27,28)
InChIKeyUMFHIJXFDOPBKQ-UHFFFAOYSA-N
XLogP4.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid
CID 173077180
N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-methyl-5-phenylpenta-2,4-dienamide
CID 85330809
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-phenylbenzamide
CID 23557298
4-(3-fluorophenyl)-N-quinolin-3-yloxane-4-carboxamide
CID 51125642
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-phenyloxane-4-carboxamide
CID 56508324
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
4-(3-fluorophenyl)-N-quinolin-6-yloxane-4-carboxamide
CID 60582036
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240738

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide?
The IUPAC name of N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide (CID 175574114) is N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide.
What is the SMILES notation for N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide?
The canonical SMILES for N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide is O=C(C=Cc1cccc(NC(=O)C2(c3ccc4ccccc4c3)CCOCC2)c1)NO.
What is the InChIKey of N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide?
The InChIKey is UMFHIJXFDOPBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23(27-30)11-8-18-4-3-7-22(16-18)26-24(29)25(12-14-31-15-13-25)21-10-9-19-5-1-2-6-20(19)17-21/h1-11,16-17,30H,12-15H2,(H,26,29)(H,27,28).
What are the key properties of N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide?
N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-naphthalen-2-yloxane-4-carboxamide is sourced from PubChem (CID 175574114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).