4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol

C28H31NO3 — CID 137229207

IUPAC4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol
SMILES[H]/N=C(\c1ccc(OCCCC=C)cc1)c1cc(OC)cc(C(C)(C)c2ccccc2)c1O
InChIInChI=1S/C28H31NO3/c1-5-6-10-17-32-22-15-13-20(14-16-22)26(29)24-18-23(31-4)19-25(27(24)30)28(2,3)21-11-8-7-9-12-21/h5,7-9,11-16,18-19,29-30H,1,6,10,17H2,2-4H3/b29-26+
InChIKeyOXEHFIURBMPGPQ-PBBVDAKRSA-N
MW429.56 g/mol
LogP6.49
Rot. Bonds10

About 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol

4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol (PubChem CID 137229207) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol
PubChem CID137229207
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol
SMILES[H]/N=C(\c1ccc(OCCCC=C)cc1)c1cc(OC)cc(C(C)(C)c2ccccc2)c1O
InChIInChI=1S/C28H31NO3/c1-5-6-10-17-32-22-15-13-20(14-16-22)26(29)24-18-23(31-4)19-25(27(24)30)28(2,3)21-11-8-7-9-12-21/h5,7-9,11-16,18-19,29-30H,1,6,10,17H2,2-4H3/b29-26+
InChIKeyOXEHFIURBMPGPQ-PBBVDAKRSA-N
XLogP6.49
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.49
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-(3-pent-4-enoxybenzenecarboximidoyl)-6-(1-phenylethyl)phenol
CID 137229215
dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
CID 137211426
bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137211467
1-methoxy-4-(4-pent-4-enoxyphenoxy)benzene
CID 144875498
1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene
CID 158223803
(4-methoxyphenyl)-phenylmethanimine
CID 10856767
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
1-methoxy-3-pent-4-enoxybenzene
CID 10750277
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
anisole;but-3-enoxybenzene
CID 174761838
5-pent-4-enoxybenzene-1,3-diol
CID 144789382
3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
CID 2581421

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol (CID 137229207) is 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol is [H]/N=C(\c1ccc(OCCCC=C)cc1)c1cc(OC)cc(C(C)(C)c2ccccc2)c1O.
What is the InChIKey of 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol?
The InChIKey is OXEHFIURBMPGPQ-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H31NO3/c1-5-6-10-17-32-22-15-13-20(14-16-22)26(29)24-18-23(31-4)19-25(27(24)30)28(2,3)21-11-8-7-9-12-21/h5,7-9,11-16,18-19,29-30H,1,6,10,17H2,2-4H3/b29-26+.
What are the key properties of 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol?
4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol has a molecular weight of 429.56 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 137229207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).