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

C17H21NO4 — CID 6211720

IUPACpropan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)OC(C)C)ccc1OC(C)C
InChIInChI=1S/C17H21NO4/c1-11(2)21-15-7-6-13(9-16(15)20-5)8-14(10-18)17(19)22-12(3)4/h6-9,11-12H,1-5H3/b14-8+
InChIKeyMAYRYZLMBDTKFO-RIYZIHGNSA-N
MW303.36 g/mol
LogP3.34
Rot. Bonds6

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

propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 6211720) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID6211720
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namepropan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)C(=O)OC(C)C)ccc1OC(C)C
InChIInChI=1S/C17H21NO4/c1-11(2)21-15-7-6-13(9-16(15)20-5)8-14(10-18)17(19)22-12(3)4/h6-9,11-12H,1-5H3/b14-8+
InChIKeyMAYRYZLMBDTKFO-RIYZIHGNSA-N
XLogP3.34
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.34
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

propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7912468

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 6211720) is propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C(\C#N)C(=O)OC(C)C)ccc1OC(C)C.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is MAYRYZLMBDTKFO-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(2)21-15-7-6-13(9-16(15)20-5)8-14(10-18)17(19)22-12(3)4/h6-9,11-12H,1-5H3/b14-8+.
What are the key properties of propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 3.34, 6 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-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 6211720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).