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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Related Compounds

2-[(3-chloro-5-methoxyphenyl)-methoxymethylidene]adamantane
CID 22948017
6-[2-adamantylidene(methoxy)methyl]naphthalen-2-ol
CID 14645568
2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane
CID 18320535
1-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342
1-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]benzene
CID 146175274
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
CID 147795138
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
3-[2-adamantylidene(methoxy)methyl]-4-bromophenol
CID 174997731
(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one
CID 158264300
4-benzyl-N-(4-methoxyphenyl)aniline
CID 175329182
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
N-[2-(4-methoxyphenyl)ethyl]adamantan-2-amine
CID 783887

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).