(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide

C27H24IN3O5 — CID 126273009

IUPAC(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1
InChIInChI=1S/C27H24IN3O5/c1-17-6-4-5-7-23(17)31-25(32)16-36-26-22(28)13-18(14-24(26)35-3)12-19(15-29)27(33)30-20-8-10-21(34-2)11-9-20/h4-14H,16H2,1-3H3,(H,30,33)(H,31,32)/b19-12-
InChIKeyYRURCMPOEOCUKL-UNOMPAQXSA-N
MW597.41 g/mol
LogP5.18
Rot. Bonds9

About (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126273009) has the molecular formula C27H24IN3O5 and a molecular weight of 597.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID126273009
Molecular FormulaC27H24IN3O5
Molecular Weight597.41 g/mol
Exact Mass597.08
IUPAC Name(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1
InChIInChI=1S/C27H24IN3O5/c1-17-6-4-5-7-23(17)31-25(32)16-36-26-22(28)13-18(14-24(26)35-3)12-19(15-29)27(33)30-20-8-10-21(34-2)11-9-20/h4-14H,16H2,1-3H3,(H,30,33)(H,31,32)/b19-12-
InChIKeyYRURCMPOEOCUKL-UNOMPAQXSA-N
XLogP5.18
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.41
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126276310
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126259281
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267842
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272281
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225672
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126273009) is (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc(I)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is YRURCMPOEOCUKL-UNOMPAQXSA-N. The full InChI is InChI=1S/C27H24IN3O5/c1-17-6-4-5-7-23(17)31-25(32)16-36-26-22(28)13-18(14-24(26)35-3)12-19(15-29)27(33)30-20-8-10-21(34-2)11-9-20/h4-14H,16H2,1-3H3,(H,30,33)(H,31,32)/b19-12-.
What are the key properties of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 597.41 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126273009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).