(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid

C28H31NO5 — CID 153307898

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO
InChIInChI=1S/C28H31NO5/c1-17(27(32)29-33)34-25-8-7-23(22-5-2-18(3-6-22)4-9-26(30)31)13-24(25)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,17,19-21,33H,10-12,14-16H2,1H3,(H,29,32)(H,30,31)/b9-4+
InChIKeyPIJPEZHKJKJZHS-RUDMXATFSA-N
MW461.56 g/mol
LogP5.19
Rot. Bonds7

About (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 153307898) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
PubChem CID153307898
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO
InChIInChI=1S/C28H31NO5/c1-17(27(32)29-33)34-25-8-7-23(22-5-2-18(3-6-22)4-9-26(30)31)13-24(25)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,17,19-21,33H,10-12,14-16H2,1H3,(H,29,32)(H,30,31)/b9-4+
InChIKeyPIJPEZHKJKJZHS-RUDMXATFSA-N
XLogP5.19
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
CID 90907725
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
CID 46239562
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
CID 68585599
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
CID 54719344
(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023777
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
CID 54719343
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid (CID 153307898) is (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid is CC(Oc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is PIJPEZHKJKJZHS-RUDMXATFSA-N. The full InChI is InChI=1S/C28H31NO5/c1-17(27(32)29-33)34-25-8-7-23(22-5-2-18(3-6-22)4-9-26(30)31)13-24(25)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,17,19-21,33H,10-12,14-16H2,1H3,(H,29,32)(H,30,31)/b9-4+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 153307898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).