4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol

C30H32ClNO3 — CID 123354854

IUPAC4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol
SMILESCCNCCOc1ccc(C(CCc2ccc(O)cc2)=C(CC)c2ccc3oc(Cl)cc3c2)cc1
InChIInChI=1S/C30H32ClNO3/c1-3-27(23-10-16-29-24(19-23)20-30(31)35-29)28(15-7-21-5-11-25(33)12-6-21)22-8-13-26(14-9-22)34-18-17-32-4-2/h5-6,8-14,16,19-20,32-33H,3-4,7,15,17-18H2,1-2H3
InChIKeyOYPURDHMVIYJEK-UHFFFAOYSA-N
MW490.04 g/mol
LogP7.73
Rot. Bonds11

About 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol

4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol (PubChem CID 123354854) has the molecular formula C30H32ClNO3 and a molecular weight of 490.04 g/mol. Its IUPAC name is 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol.

Molecular Properties

Compound Name4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol
PubChem CID123354854
Molecular FormulaC30H32ClNO3
Molecular Weight490.04 g/mol
Exact Mass489.21
IUPAC Name4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol
SMILESCCNCCOc1ccc(C(CCc2ccc(O)cc2)=C(CC)c2ccc3oc(Cl)cc3c2)cc1
InChIInChI=1S/C30H32ClNO3/c1-3-27(23-10-16-29-24(19-23)20-30(31)35-29)28(15-7-21-5-11-25(33)12-6-21)22-8-13-26(14-9-22)34-18-17-32-4-2/h5-6,8-14,16,19-20,32-33H,3-4,7,15,17-18H2,1-2H3
InChIKeyOYPURDHMVIYJEK-UHFFFAOYSA-N
XLogP7.73
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 57.73
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'}

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Related Compounds

3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol
CID 123588284
N-[2-(4-propylphenoxy)ethyl]propan-1-amine
CID 62548210
N-(cyclopropylmethyl)-2-(4-propylphenoxy)ethanamine
CID 62583832
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 78135005
N-ethyl-2-(4-ethylphenoxy)ethanamine;hydrochloride
CID 75531601
2-(4-chlorophenoxy)-N-ethylethanamine;hydrochloride
CID 75531594
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 67847028
1-[4-[2-(ethylamino)ethoxy]phenyl]butan-2-one
CID 167241747
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol?
The IUPAC name of 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol (CID 123354854) is 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol.
What is the SMILES notation for 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol?
The canonical SMILES for 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol is CCNCCOc1ccc(C(CCc2ccc(O)cc2)=C(CC)c2ccc3oc(Cl)cc3c2)cc1.
What is the InChIKey of 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol?
The InChIKey is OYPURDHMVIYJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO3/c1-3-27(23-10-16-29-24(19-23)20-30(31)35-29)28(15-7-21-5-11-25(33)12-6-21)22-8-13-26(14-9-22)34-18-17-32-4-2/h5-6,8-14,16,19-20,32-33H,3-4,7,15,17-18H2,1-2H3.
What are the key properties of 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol?
4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol has a molecular weight of 490.04 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-1-benzofuran-5-yl)-3-[4-[2-(ethylamino)ethoxy]phenyl]hex-3-enyl]phenol is sourced from PubChem (CID 123354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).