4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol

C27H29NO3 — CID 137229215

IUPAC4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol
SMILES[H]/N=C(\c1cccc(OCCCC=C)c1)c1cc(OC)cc(C(C)c2ccccc2)c1O
InChIInChI=1S/C27H29NO3/c1-4-5-9-15-31-22-14-10-13-21(16-22)26(28)25-18-23(30-3)17-24(27(25)29)19(2)20-11-7-6-8-12-20/h4,6-8,10-14,16-19,28-29H,1,5,9,15H2,2-3H3/b28-26+
InChIKeyMUNPWIGXOVKSSH-BYCLXTJYSA-N
MW415.53 g/mol
LogP6.31
Rot. Bonds10

About 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol

4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol (PubChem CID 137229215) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol.

Molecular Properties

Compound Name4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol
PubChem CID137229215
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol
SMILES[H]/N=C(\c1cccc(OCCCC=C)c1)c1cc(OC)cc(C(C)c2ccccc2)c1O
InChIInChI=1S/C27H29NO3/c1-4-5-9-15-31-22-14-10-13-21(16-22)26(28)25-18-23(30-3)17-24(27(25)29)19(2)20-11-7-6-8-12-20/h4,6-8,10-14,16-19,28-29H,1,5,9,15H2,2-3H3/b28-26+
InChIKeyMUNPWIGXOVKSSH-BYCLXTJYSA-N
XLogP6.31
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol
CID 137229207
1-methoxy-3-pent-4-enoxybenzene
CID 10750277
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500
(Z)-1-(3-but-3-enoxyphenyl)hex-2-en-1-imine
CID 145156700
anisole;but-3-enoxybenzene
CID 174761838
3-(3-methoxyphenoxy)-1-phenylpropan-1-ol
CID 116693290
2-phenylpropanimidoyl 3-methoxybenzenecarboximidate
CID 142004050
3-(3-methoxybenzenecarboximidoyl)benzonitrile
CID 175142380
5-ethoxy-1,2,3-tris(1-phenylethyl)benzene
CID 135291226
1-fluoro-3-pent-4-enoxybenzene
CID 64764365
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol?
The IUPAC name of 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol (CID 137229215) is 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol.
What is the SMILES notation for 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol?
The canonical SMILES for 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol is [H]/N=C(\c1cccc(OCCCC=C)c1)c1cc(OC)cc(C(C)c2ccccc2)c1O.
What is the InChIKey of 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol?
The InChIKey is MUNPWIGXOVKSSH-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-4-5-9-15-31-22-14-10-13-21(16-22)26(28)25-18-23(30-3)17-24(27(25)29)19(2)20-11-7-6-8-12-20/h4,6-8,10-14,16-19,28-29H,1,5,9,15H2,2-3H3/b28-26+.
What are the key properties of 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol?
4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol has a molecular weight of 415.53 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol is sourced from PubChem (CID 137229215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).