(Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid

C18H18N2O2 — CID 58747212

IUPAC(Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(N(CC)CC)c2ccccc12)C(=O)O
InChIInChI=1S/C18H18N2O2/c1-4-20(5-2)17-11-10-13(12-16(19-3)18(21)22)14-8-6-7-9-15(14)17/h6-12H,4-5H2,1-2H3,(H,21,22)/b16-12-
InChIKeyJNFCTMLTPZRYTH-VBKFSLOCSA-N
MW294.35 g/mol
LogP4.03
Rot. Bonds5

About (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 58747212) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid
PubChem CID58747212
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(N(CC)CC)c2ccccc12)C(=O)O
InChIInChI=1S/C18H18N2O2/c1-4-20(5-2)17-11-10-13(12-16(19-3)18(21)22)14-8-6-7-9-15(14)17/h6-12H,4-5H2,1-2H3,(H,21,22)/b16-12-
InChIKeyJNFCTMLTPZRYTH-VBKFSLOCSA-N
XLogP4.03
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
N-ethyl-N-(4-formylnaphthalen-1-yl)acetamide
CID 139605410
(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
CID 59762718
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid
CID 59561541
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
CID 91757089
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785
2-(diethylamino)naphthalen-1-ol
CID 23323383
(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
CID 154601054
(Z)-3-[5-[(E)-2-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123941874
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636409

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid (CID 58747212) is (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(N(CC)CC)c2ccccc12)C(=O)O.
What is the InChIKey of (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is JNFCTMLTPZRYTH-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-4-20(5-2)17-11-10-13(12-16(19-3)18(21)22)14-8-6-7-9-15(14)17/h6-12H,4-5H2,1-2H3,(H,21,22)/b16-12-.
What are the key properties of (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(diethylamino)naphthalen-1-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 58747212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).