(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

C24H21ClIN3O3 — CID 126386157

IUPAC(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C24H21ClIN3O3/c1-15-8-9-16(2)29(15)28-24(30)19(13-27)10-17-11-21(26)23(22(12-17)31-3)32-14-18-6-4-5-7-20(18)25/h4-12H,14H2,1-3H3,(H,28,30)/b19-10-
InChIKeyHDKQKVPERKBVSD-GRSHGNNSSA-N
MW561.81 g/mol
LogP5.63
Rot. Bonds7

About (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126386157) has the molecular formula C24H21ClIN3O3 and a molecular weight of 561.81 g/mol. Its IUPAC name is (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
PubChem CID126386157
Molecular FormulaC24H21ClIN3O3
Molecular Weight561.81 g/mol
Exact Mass561.03
IUPAC Name(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C24H21ClIN3O3/c1-15-8-9-16(2)29(15)28-24(30)19(13-27)10-17-11-21(26)23(22(12-17)31-3)32-14-18-6-4-5-7-20(18)25/h4-12H,14H2,1-3H3,(H,28,30)/b19-10-
InChIKeyHDKQKVPERKBVSD-GRSHGNNSSA-N
XLogP5.63
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 126393474
(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126380182
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 4163874
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide
CID 124534374
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98098379
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 98098562
(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393186

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126386157) is (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The InChIKey is HDKQKVPERKBVSD-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H21ClIN3O3/c1-15-8-9-16(2)29(15)28-24(30)19(13-27)10-17-11-21(26)23(22(12-17)31-3)32-14-18-6-4-5-7-20(18)25/h4-12H,14H2,1-3H3,(H,28,30)/b19-10-.
What are the key properties of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 561.81 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126386157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).