propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate

C21H21NO4 — CID 6041113

IUPACpropan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OC(C)C)cc1OCc1ccccc1
InChIInChI=1S/C21H21NO4/c1-15(2)26-21(23)18(13-22)11-17-9-10-19(24-3)20(12-17)25-14-16-7-5-4-6-8-16/h4-12,15H,14H2,1-3H3/b18-11+
InChIKeyIQSMPEQQJULBPF-WOJGMQOQSA-N
MW351.40 g/mol
LogP4.13
Rot. Bonds7

About propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate

propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 6041113) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
PubChem CID6041113
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namepropan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OC(C)C)cc1OCc1ccccc1
InChIInChI=1S/C21H21NO4/c1-15(2)26-21(23)18(13-22)11-17-9-10-19(24-3)20(12-17)25-14-16-7-5-4-6-8-16/h4-12,15H,14H2,1-3H3/b18-11+
InChIKeyIQSMPEQQJULBPF-WOJGMQOQSA-N
XLogP4.13
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
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

(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate (CID 6041113) is propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OC(C)C)cc1OCc1ccccc1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is IQSMPEQQJULBPF-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H21NO4/c1-15(2)26-21(23)18(13-22)11-17-9-10-19(24-3)20(12-17)25-14-16-7-5-4-6-8-16/h4-12,15H,14H2,1-3H3/b18-11+.
What are the key properties of propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate?
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 351.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6041113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).