(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one

C27H29NO4 — CID 10071410

IUPAC(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C27H29NO4/c1-30-24-13-8-14-25(31-2)27(24)32-16-15-28-18-20-17-23(19-9-4-3-5-10-19)21-11-6-7-12-22(21)26(20)29/h3-14,20,23,28H,15-18H2,1-2H3/t20-,23+/m0/s1
InChIKeyUZPNDQMXOWZSMG-NZQKXSOJSA-N
MW431.53 g/mol
LogP4.71
Rot. Bonds9

About (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one

(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10071410) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10071410
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C27H29NO4/c1-30-24-13-8-14-25(31-2)27(24)32-16-15-28-18-20-17-23(19-9-4-3-5-10-19)21-11-6-7-12-22(21)26(20)29/h3-14,20,23,28H,15-18H2,1-2H3/t20-,23+/m0/s1
InChIKeyUZPNDQMXOWZSMG-NZQKXSOJSA-N
XLogP4.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one (CID 10071410) is (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one is COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2C1=O.
What is the InChIKey of (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is UZPNDQMXOWZSMG-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H29NO4/c1-30-24-13-8-14-25(31-2)27(24)32-16-15-28-18-20-17-23(19-9-4-3-5-10-19)21-11-6-7-12-22(21)26(20)29/h3-14,20,23,28H,15-18H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
(2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 431.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10071410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).