(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid

C20H22FNO2 — CID 59031279

IUPAC(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid
SMILESCc1cc(-c2ccc(NC(C)C)cc2)c(C)cc1/C=C(\F)C(=O)O
InChIInChI=1S/C20H22FNO2/c1-12(2)22-17-7-5-15(6-8-17)18-10-13(3)16(9-14(18)4)11-19(21)20(23)24/h5-12,22H,1-4H3,(H,23,24)/b19-11-
InChIKeyNBZIDQYQIYMVDR-ODLFYWEKSA-N
MW327.40 g/mol
LogP5.19
Rot. Bonds5

About (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid

(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid (PubChem CID 59031279) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid
PubChem CID59031279
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid
SMILESCc1cc(-c2ccc(NC(C)C)cc2)c(C)cc1/C=C(\F)C(=O)O
InChIInChI=1S/C20H22FNO2/c1-12(2)22-17-7-5-15(6-8-17)18-10-13(3)16(9-14(18)4)11-19(21)20(23)24/h5-12,22H,1-4H3,(H,23,24)/b19-11-
InChIKeyNBZIDQYQIYMVDR-ODLFYWEKSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.40
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid (CID 59031279) is (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid is Cc1cc(-c2ccc(NC(C)C)cc2)c(C)cc1/C=C(\F)C(=O)O.
What is the InChIKey of (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid?
The InChIKey is NBZIDQYQIYMVDR-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-12(2)22-17-7-5-15(6-8-17)18-10-13(3)16(9-14(18)4)11-19(21)20(23)24/h5-12,22H,1-4H3,(H,23,24)/b19-11-.
What are the key properties of (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid has a molecular weight of 327.40 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 59031279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).