(3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one

C23H27NO3 — CID 70074576

IUPAC(3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one
SMILESCCCN(CC[C@@H]1OC(=O)c2ccccc21)C1CCc2c(O)cccc2C1
InChIInChI=1S/C23H27NO3/c1-2-13-24(17-10-11-18-16(15-17)6-5-9-21(18)25)14-12-22-19-7-3-4-8-20(19)23(26)27-22/h3-9,17,22,25H,2,10-15H2,1H3/t17?,22-/m0/s1
InChIKeyBGQDEMJKJJIKQW-UGNFMNBCSA-N
MW365.47 g/mol
LogP4.26
Rot. Bonds6

About (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one

(3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one (PubChem CID 70074576) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one
PubChem CID70074576
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one
SMILESCCCN(CC[C@@H]1OC(=O)c2ccccc21)C1CCc2c(O)cccc2C1
InChIInChI=1S/C23H27NO3/c1-2-13-24(17-10-11-18-16(15-17)6-5-9-21(18)25)14-12-22-19-7-3-4-8-20(19)23(26)27-22/h3-9,17,22,25H,2,10-15H2,1H3/t17?,22-/m0/s1
InChIKeyBGQDEMJKJJIKQW-UGNFMNBCSA-N
XLogP4.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one (CID 70074576) is (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one is CCCN(CC[C@@H]1OC(=O)c2ccccc21)C1CCc2c(O)cccc2C1.
What is the InChIKey of (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is BGQDEMJKJJIKQW-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-13-24(17-10-11-18-16(15-17)6-5-9-21(18)25)14-12-22-19-7-3-4-8-20(19)23(26)27-22/h3-9,17,22,25H,2,10-15H2,1H3/t17?,22-/m0/s1.
What are the key properties of (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one?
(3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 365.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 70074576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).