ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C22H23Cl2NO2 — CID 57290632

IUPACethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2NO2/c1-3-27-22(26)11-5-14-4-7-17-16(8-10-21(25-2)18(17)12-14)15-6-9-19(23)20(24)13-15/h4-7,9,11-13,16,21,25H,3,8,10H2,1-2H3/t16-,21-/m0/s1
InChIKeyXFXGIWOFCKNTIJ-KKSFZXQISA-N
MW404.34 g/mol
LogP5.76
Rot. Bonds5

About ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 57290632) has the molecular formula C22H23Cl2NO2 and a molecular weight of 404.34 g/mol. Its IUPAC name is ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID57290632
Molecular FormulaC22H23Cl2NO2
Molecular Weight404.34 g/mol
Exact Mass403.11
IUPAC Nameethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2NO2/c1-3-27-22(26)11-5-14-4-7-17-16(8-10-21(25-2)18(17)12-14)15-6-9-19(23)20(24)13-15/h4-7,9,11-13,16,21,25H,3,8,10H2,1-2H3/t16-,21-/m0/s1
InChIKeyXFXGIWOFCKNTIJ-KKSFZXQISA-N
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 57290632) is ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is XFXGIWOFCKNTIJ-KKSFZXQISA-N. The full InChI is InChI=1S/C22H23Cl2NO2/c1-3-27-22(26)11-5-14-4-7-17-16(8-10-21(25-2)18(17)12-14)15-6-9-19(23)20(24)13-15/h4-7,9,11-13,16,21,25H,3,8,10H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 404.34 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 57290632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).