2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane

C27H32O3 — CID 54131966

IUPAC2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(Cc2ccc(OC)cc2)cc(OC)c1
InChIInChI=1S/C27H32O3/c1-28-24-6-4-17(5-7-24)8-20-14-23(16-25(15-20)29-2)27(30-3)26-21-10-18-9-19(12-21)13-22(26)11-18/h4-7,14-16,18-19,21-22H,8-13H2,1-3H3/b27-26-
InChIKeyNUZOKRJJVVMXLE-RQZHXJHFSA-N
MW404.55 g/mol
LogP6.11
Rot. Bonds6

About 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane

2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane (PubChem CID 54131966) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane.

Molecular Properties

Compound Name2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane
PubChem CID54131966
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(Cc2ccc(OC)cc2)cc(OC)c1
InChIInChI=1S/C27H32O3/c1-28-24-6-4-17(5-7-24)8-20-14-23(16-25(15-20)29-2)27(30-3)26-21-10-18-9-19(12-21)13-22(26)11-18/h4-7,14-16,18-19,21-22H,8-13H2,1-3H3/b27-26-
InChIKeyNUZOKRJJVVMXLE-RQZHXJHFSA-N
XLogP6.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane?
The IUPAC name of 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane (CID 54131966) is 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane.
What is the SMILES notation for 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane?
The canonical SMILES for 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane is COC(=C1C2CC3CC(C2)CC1C3)c1cc(Cc2ccc(OC)cc2)cc(OC)c1.
What is the InChIKey of 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane?
The InChIKey is NUZOKRJJVVMXLE-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H32O3/c1-28-24-6-4-17(5-7-24)8-20-14-23(16-25(15-20)29-2)27(30-3)26-21-10-18-9-19(12-21)13-22(26)11-18/h4-7,14-16,18-19,21-22H,8-13H2,1-3H3/b27-26-.
What are the key properties of 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane?
2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane has a molecular weight of 404.55 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-[3-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]methylidene]adamantane is sourced from PubChem (CID 54131966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).