3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide

C19H16BrClN2O4 — CID 2889364

IUPAC3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)cc(Cl)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C19H16BrClN2O4/c1-25-17-10-12(8-13(11-22)19(23)24)9-16(21)18(17)27-7-6-26-15-4-2-14(20)3-5-15/h2-5,8-10H,6-7H2,1H3,(H2,23,24)
InChIKeyHNFQPRDPAXMSGQ-UHFFFAOYSA-N
MW451.70 g/mol
LogP3.96
Rot. Bonds8

About 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide

3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 2889364) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID2889364
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)cc(Cl)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C19H16BrClN2O4/c1-25-17-10-12(8-13(11-22)19(23)24)9-16(21)18(17)27-7-6-26-15-4-2-14(20)3-5-15/h2-5,8-10H,6-7H2,1H3,(H2,23,24)
InChIKeyHNFQPRDPAXMSGQ-UHFFFAOYSA-N
XLogP3.96
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20988497
(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 26985046
(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 6309597
ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
CID 4269752
3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331530
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 170910660
3-[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20984764
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
(Z)-3-[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911726
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
(Z)-3-[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide (CID 2889364) is 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(N)=O)cc(Cl)c1OCCOc1ccc(Br)cc1.
What is the InChIKey of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is HNFQPRDPAXMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c1-25-17-10-12(8-13(11-22)19(23)24)9-16(21)18(17)27-7-6-26-15-4-2-14(20)3-5-15/h2-5,8-10H,6-7H2,1H3,(H2,23,24).
What are the key properties of 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide?
3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 451.70 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2889364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).