(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid

C30H35NO4 — CID 164941172

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)O/N=C/c1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H35NO4/c1-29(2,3)35-31-18-24-13-19(5-9-28(33)34)4-7-25(24)23-6-8-27(32)26(14-23)30-15-20-10-21(16-30)12-22(11-20)17-30/h4-9,13-14,18,20-22,32H,10-12,15-17H2,1-3H3,(H,33,34)/b9-5+,31-18+
InChIKeyZXJYORDXAWHBNA-XQZAGUKSSA-N
MW473.61 g/mol
LogP6.77
Rot. Bonds6

About (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid (PubChem CID 164941172) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
PubChem CID164941172
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)O/N=C/c1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H35NO4/c1-29(2,3)35-31-18-24-13-19(5-9-28(33)34)4-7-25(24)23-6-8-27(32)26(14-23)30-15-20-10-21(16-30)12-22(11-20)17-30/h4-9,13-14,18,20-22,32H,10-12,15-17H2,1-3H3,(H,33,34)/b9-5+,31-18+
InChIKeyZXJYORDXAWHBNA-XQZAGUKSSA-N
XLogP6.77
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid (CID 164941172) is (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid is CC(C)(C)O/N=C/c1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid?
The InChIKey is ZXJYORDXAWHBNA-XQZAGUKSSA-N. The full InChI is InChI=1S/C30H35NO4/c1-29(2,3)35-31-18-24-13-19(5-9-28(33)34)4-7-25(24)23-6-8-27(32)26(14-23)30-15-20-10-21(16-30)12-22(11-20)17-30/h4-9,13-14,18,20-22,32H,10-12,15-17H2,1-3H3,(H,33,34)/b9-5+,31-18+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 164941172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).