4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol

C28H31NO3 — CID 123588284

IUPAC4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol
SMILESCCC(=C(Cc1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C28H31NO3/c1-3-26(22-8-13-28-23(19-22)14-16-32-28)27(18-20-4-9-24(30)10-5-20)21-6-11-25(12-7-21)31-17-15-29-2/h4-13,19,29-30H,3,14-18H2,1-2H3
InChIKeyPTVXLVBLSQXMJU-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.49
Rot. Bonds9

About 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol

4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol (PubChem CID 123588284) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol
PubChem CID123588284
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol
SMILESCCC(=C(Cc1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C28H31NO3/c1-3-26(22-8-13-28-23(19-22)14-16-32-28)27(18-20-4-9-24(30)10-5-20)21-6-11-25(12-7-21)31-17-15-29-2/h4-13,19,29-30H,3,14-18H2,1-2H3
InChIKeyPTVXLVBLSQXMJU-UHFFFAOYSA-N
XLogP5.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine
CID 91042186
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 67847028
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 78135005
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-phenoxyethanamine
CID 61038414
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenoxyethyl)ethanamine
CID 65446343
4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol
CID 123354854
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]urea
CID 86952371
N-(2,3-dihydro-1-benzofuran-5-yl)-4-ethoxybenzamide
CID 38558658
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol?
The IUPAC name of 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol (CID 123588284) is 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol.
What is the SMILES notation for 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol?
The canonical SMILES for 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol is CCC(=C(Cc1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol?
The InChIKey is PTVXLVBLSQXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-3-26(22-8-13-28-23(19-22)14-16-32-28)27(18-20-4-9-24(30)10-5-20)21-6-11-25(12-7-21)31-17-15-29-2/h4-13,19,29-30H,3,14-18H2,1-2H3.
What are the key properties of 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol?
4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol has a molecular weight of 429.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol is sourced from PubChem (CID 123588284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).