(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C25H20FIN2O2 — CID 126247567

IUPAC(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1ccc(OCc2cccc(F)c2)c(I)c1)c1ccccc1
InChIInChI=1S/C25H20FIN2O2/c1-17(20-7-3-2-4-8-20)29-25(30)21(15-28)12-18-10-11-24(23(27)14-18)31-16-19-6-5-9-22(26)13-19/h2-14,17H,16H2,1H3,(H,29,30)/b21-12-/t17-/m1/s1
InChIKeySFLVPNYZJWIDLI-CTPANLQCSA-N
MW526.35 g/mol
LogP5.79
Rot. Bonds7

About (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126247567) has the molecular formula C25H20FIN2O2 and a molecular weight of 526.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126247567
Molecular FormulaC25H20FIN2O2
Molecular Weight526.35 g/mol
Exact Mass526.06
IUPAC Name(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1ccc(OCc2cccc(F)c2)c(I)c1)c1ccccc1
InChIInChI=1S/C25H20FIN2O2/c1-17(20-7-3-2-4-8-20)29-25(30)21(15-28)12-18-10-11-24(23(27)14-18)31-16-19-6-5-9-22(26)13-19/h2-14,17H,16H2,1H3,(H,29,30)/b21-12-/t17-/m1/s1
InChIKeySFLVPNYZJWIDLI-CTPANLQCSA-N
XLogP5.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126247568
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126237941
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126249163
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248201
3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 3526206
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126247309
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248551

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126247567) is (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1ccc(OCc2cccc(F)c2)c(I)c1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is SFLVPNYZJWIDLI-CTPANLQCSA-N. The full InChI is InChI=1S/C25H20FIN2O2/c1-17(20-7-3-2-4-8-20)29-25(30)21(15-28)12-18-10-11-24(23(27)14-18)31-16-19-6-5-9-22(26)13-19/h2-14,17H,16H2,1H3,(H,29,30)/b21-12-/t17-/m1/s1.
What are the key properties of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 526.35 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126247567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).