(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide

C29H33NO3 — CID 142437940

IUPAC(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(O)C(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H33NO3/c1-18(2)30(33)27(32)12-5-19-3-6-22(7-4-19)28(23-8-10-26(31)11-9-23)29-24-14-20-13-21(16-24)17-25(29)15-20/h3-12,18,20-21,24-25,31,33H,13-17H2,1-2H3/b12-5+,29-28-
InChIKeyHLHSXWTVPKEEEN-NRUNKIMCSA-N
MW443.59 g/mol
LogP6.29
Rot. Bonds5

About (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide

(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide (PubChem CID 142437940) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide
PubChem CID142437940
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(O)C(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H33NO3/c1-18(2)30(33)27(32)12-5-19-3-6-22(7-4-19)28(23-8-10-26(31)11-9-23)29-24-14-20-13-21(16-24)17-25(29)15-20/h3-12,18,20-21,24-25,31,33H,13-17H2,1-2H3/b12-5+,29-28-
InChIKeyHLHSXWTVPKEEEN-NRUNKIMCSA-N
XLogP6.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 142437871
4-[9-bicyclo[3.3.1]nonanylidene-[4-[(E)-prop-1-enyl]phenyl]methyl]phenol
CID 141110576
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enamide
CID 68654568
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-(4-hydroxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 84552100
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide (CID 142437940) is (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide is CC(C)N(O)C(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide?
The InChIKey is HLHSXWTVPKEEEN-NRUNKIMCSA-N. The full InChI is InChI=1S/C29H33NO3/c1-18(2)30(33)27(32)12-5-19-3-6-22(7-4-19)28(23-8-10-26(31)11-9-23)29-24-14-20-13-21(16-24)17-25(29)15-20/h3-12,18,20-21,24-25,31,33H,13-17H2,1-2H3/b12-5+,29-28-.
What are the key properties of (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide?
(E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide has a molecular weight of 443.59 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenyl]-N-hydroxy-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 142437940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).