(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

C27H21I2N3O2 — CID 126380182

IUPAC(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C27H21I2N3O2/c1-17-10-11-18(2)32(17)31-27(33)22(15-30)12-19-13-24(28)26(25(29)14-19)34-16-21-8-5-7-20-6-3-4-9-23(20)21/h3-14H,16H2,1-2H3,(H,31,33)/b22-12-
InChIKeyMTWOTIZKULABNN-UUYOSTAYSA-N
MW673.29 g/mol
LogP6.72
Rot. Bonds6

About (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126380182) has the molecular formula C27H21I2N3O2 and a molecular weight of 673.29 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
PubChem CID126380182
Molecular FormulaC27H21I2N3O2
Molecular Weight673.29 g/mol
Exact Mass672.97
IUPAC Name(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C27H21I2N3O2/c1-17-10-11-18(2)32(17)31-27(33)22(15-30)12-19-13-24(28)26(25(29)14-19)34-16-21-8-5-7-20-6-3-4-9-23(20)21/h3-14H,16H2,1-2H3,(H,31,33)/b22-12-
InChIKeyMTWOTIZKULABNN-UUYOSTAYSA-N
XLogP6.72
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.29
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382738
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393186
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 126393474
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 4607404
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 21234560
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126380182) is (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1.
What is the InChIKey of (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The InChIKey is MTWOTIZKULABNN-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H21I2N3O2/c1-17-10-11-18(2)32(17)31-27(33)22(15-30)12-19-13-24(28)26(25(29)14-19)34-16-21-8-5-7-20-6-3-4-9-23(20)21/h3-14H,16H2,1-2H3,(H,31,33)/b22-12-.
What are the key properties of (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 673.29 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126380182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).