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

C29H26BrN3O3 — CID 126382738

IUPAC(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H26BrN3O3/c1-4-35-27-16-21(14-24(17-31)29(34)32-33-19(2)12-13-20(33)3)15-26(30)28(27)36-18-23-10-7-9-22-8-5-6-11-25(22)23/h5-16H,4,18H2,1-3H3,(H,32,34)/b24-14-
InChIKeyMTTZJZYRJMAYQJ-OYKKKHCWSA-N
MW544.45 g/mol
LogP6.68
Rot. Bonds8

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

(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126382738) has the molecular formula C29H26BrN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
PubChem CID126382738
Molecular FormulaC29H26BrN3O3
Molecular Weight544.45 g/mol
Exact Mass543.12
IUPAC Name(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H26BrN3O3/c1-4-35-27-16-21(14-24(17-31)29(34)32-33-19(2)12-13-20(33)3)15-26(30)28(27)36-18-23-10-7-9-22-8-5-6-11-25(22)23/h5-16H,4,18H2,1-3H3,(H,32,34)/b24-14-
InChIKeyMTTZJZYRJMAYQJ-OYKKKHCWSA-N
XLogP6.68
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 98079576

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126382738) is (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The InChIKey is MTTZJZYRJMAYQJ-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H26BrN3O3/c1-4-35-27-16-21(14-24(17-31)29(34)32-33-19(2)12-13-20(33)3)15-26(30)28(27)36-18-23-10-7-9-22-8-5-6-11-25(22)23/h5-16H,4,18H2,1-3H3,(H,32,34)/b24-14-.
What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 544.45 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126382738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).