2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid

C28H31NO5 — CID 175361499

IUPAC2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2ccc(OCCC(=O)NO)cc2)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H31NO5/c1-17(27(31)32)22-4-7-24(21-2-5-23(6-3-21)34-9-8-26(30)29-33)25(13-22)28-14-18-10-19(15-28)12-20(11-18)16-28/h2-7,13,18-20,33H,1,8-12,14-16H2,(H,29,30)(H,31,32)
InChIKeyCOYHTUIYPFLBBY-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.19
Rot. Bonds8

About 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid

2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 175361499) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid
PubChem CID175361499
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2ccc(OCCC(=O)NO)cc2)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H31NO5/c1-17(27(31)32)22-4-7-24(21-2-5-23(6-3-21)34-9-8-26(30)29-33)25(13-22)28-14-18-10-19(15-28)12-20(11-18)16-28/h2-7,13,18-20,33H,1,8-12,14-16H2,(H,29,30)(H,31,32)
InChIKeyCOYHTUIYPFLBBY-UHFFFAOYSA-N
XLogP5.19
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid (CID 175361499) is 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-c2ccc(OCCC(=O)NO)cc2)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is COYHTUIYPFLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-17(27(31)32)22-4-7-24(21-2-5-23(6-3-21)34-9-8-26(30)29-33)25(13-22)28-14-18-10-19(15-28)12-20(11-18)16-28/h2-7,13,18-20,33H,1,8-12,14-16H2,(H,29,30)(H,31,32).
What are the key properties of 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid?
2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-4-[4-[3-(hydroxyamino)-3-oxopropoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175361499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).