(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid

C25H30FNO4 — CID 59031531

IUPAC(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
SMILESCOc1c(C)c(-c2ccc(NC3CCCCC3)cc2)c(OC)c(C)c1/C=C(\F)C(=O)O
InChIInChI=1S/C25H30FNO4/c1-15-20(14-21(26)25(28)29)23(30-3)16(2)22(24(15)31-4)17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h10-14,18,27H,5-9H2,1-4H3,(H,28,29)/b21-14-
InChIKeyTVRPYLFIANUOTF-STZFKDTASA-N
MW427.52 g/mol
LogP6.13
Rot. Bonds7

About (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid

(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid (PubChem CID 59031531) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
PubChem CID59031531
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
SMILESCOc1c(C)c(-c2ccc(NC3CCCCC3)cc2)c(OC)c(C)c1/C=C(\F)C(=O)O
InChIInChI=1S/C25H30FNO4/c1-15-20(14-21(26)25(28)29)23(30-3)16(2)22(24(15)31-4)17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h10-14,18,27H,5-9H2,1-4H3,(H,28,29)/b21-14-
InChIKeyTVRPYLFIANUOTF-STZFKDTASA-N
XLogP6.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid (CID 59031531) is (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid is COc1c(C)c(-c2ccc(NC3CCCCC3)cc2)c(OC)c(C)c1/C=C(\F)C(=O)O.
What is the InChIKey of (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
The InChIKey is TVRPYLFIANUOTF-STZFKDTASA-N. The full InChI is InChI=1S/C25H30FNO4/c1-15-20(14-21(26)25(28)29)23(30-3)16(2)22(24(15)31-4)17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h10-14,18,27H,5-9H2,1-4H3,(H,28,29)/b21-14-.
What are the key properties of (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid has a molecular weight of 427.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-(cyclohexylamino)phenyl]-2,5-dimethoxy-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 59031531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).