2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid

C22H23NO4 — CID 70669576

IUPAC2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1ccc(C(=C(C#N)C(=O)O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C22H23NO4/c1-14(2)26-18-9-5-16(6-10-18)21(20(13-23)22(24)25)17-7-11-19(12-8-17)27-15(3)4/h5-12,14-15H,1-4H3,(H,24,25)
InChIKeyGGJMEUSNQIELMT-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.67
Rot. Bonds7

About 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid

2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 70669576) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID70669576
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1ccc(C(=C(C#N)C(=O)O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C22H23NO4/c1-14(2)26-18-9-5-16(6-10-18)21(20(13-23)22(24)25)17-7-11-19(12-8-17)27-15(3)4/h5-12,14-15H,1-4H3,(H,24,25)
InChIKeyGGJMEUSNQIELMT-UHFFFAOYSA-N
XLogP4.67
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116918210
N-cyano-4-propan-2-yloxybenzamide
CID 54281235
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid
CID 23017895
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
fluoro 4-propan-2-yloxybenzoate
CID 174701102
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 70669576) is 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid is CC(C)Oc1ccc(C(=C(C#N)C(=O)O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is GGJMEUSNQIELMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14(2)26-18-9-5-16(6-10-18)21(20(13-23)22(24)25)17-7-11-19(12-8-17)27-15(3)4/h5-12,14-15H,1-4H3,(H,24,25).
What are the key properties of 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid?
2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70669576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).