(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid

C25H24ClFO2 — CID 25023779

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C25H24ClFO2/c26-22-10-15(2-6-24(28)29)1-4-20(22)19-3-5-23(27)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18H,7-9,12-14H2,(H,28,29)/b6-2+
InChIKeyPMDPBRYUGWJNJE-QHHAFSJGSA-N
MW410.92 g/mol
LogP6.71
Rot. Bonds4

About (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 25023779) has the molecular formula C25H24ClFO2 and a molecular weight of 410.92 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
PubChem CID25023779
Molecular FormulaC25H24ClFO2
Molecular Weight410.92 g/mol
Exact Mass410.14
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C25H24ClFO2/c26-22-10-15(2-6-24(28)29)1-4-20(22)19-3-5-23(27)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18H,7-9,12-14H2,(H,28,29)/b6-2+
InChIKeyPMDPBRYUGWJNJE-QHHAFSJGSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023777
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 90946830
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
CID 54719348
3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 74064217
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
CID 68585599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid (CID 25023779) is (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is PMDPBRYUGWJNJE-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H24ClFO2/c26-22-10-15(2-6-24(28)29)1-4-20(22)19-3-5-23(27)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18H,7-9,12-14H2,(H,28,29)/b6-2+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 410.92 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 25023779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).