pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate

C19H21NO3 — CID 91732199

IUPACpentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
SMILESCCCCCOC(=O)/C=C/C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H21NO3/c1-2-3-6-14-23-19(22)13-12-18(21)20-17-11-7-9-15-8-4-5-10-16(15)17/h4-5,7-13H,2-3,6,14H2,1H3,(H,20,21)/b13-12+
InChIKeyKBTHISMKUKMCNX-OUKQBFOZSA-N
MW311.38 g/mol
LogP4.07
Rot. Bonds7

About pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate

pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate (PubChem CID 91732199) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namepentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
PubChem CID91732199
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namepentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
SMILESCCCCCOC(=O)/C=C/C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H21NO3/c1-2-3-6-14-23-19(22)13-12-18(21)20-17-11-7-9-15-8-4-5-10-16(15)17/h4-5,7-13H,2-3,6,14H2,1H3,(H,20,21)/b13-12+
InChIKeyKBTHISMKUKMCNX-OUKQBFOZSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Naphthyl)Maleamic Acid
CID 1549986
N-(1-Naphthyl)acrylamide
CID 21983169
Methyl 3-(naphthalen-1-ylcarbamoyl)propanoate
CID 2264287
Diethyl 2-((1-naphthylamino)methylene)malonate
CID 622585
Butyl N-1-naphthalenylcarbamate
CID 4230695
Allyl N-(1-naphthyl)carbamate
CID 302849
Octan-2-yl naphthalen-1-ylcarbamate
CID 347641
methyl 2-methyl-1-(1-naphthyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 923198
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
4,6-dimethyl-N-(naphthalen-1-yl)-2-oxo-2H-pyran-5-carboxamide
CID 917494
Ethyl naphthalen-1-ylcarbamate
CID 258216
N-(1-Naphthyl)cinnamamide
CID 5371838

Frequently Asked Questions

What is the IUPAC name of pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The IUPAC name of pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate (CID 91732199) is pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate.
What is the SMILES notation for pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The canonical SMILES for pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate is CCCCCOC(=O)/C=C/C(=O)Nc1cccc2ccccc12.
What is the InChIKey of pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The InChIKey is KBTHISMKUKMCNX-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-6-14-23-19(22)13-12-18(21)20-17-11-7-9-15-8-4-5-10-16(15)17/h4-5,7-13H,2-3,6,14H2,1H3,(H,20,21)/b13-12+.
What are the key properties of pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91732199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).