ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate

C31H36ClNO4 — CID 18658932

IUPACethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc2c(cc1N(Cc1ccccc1)C[C@H](O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C31H36ClNO4/c1-3-36-31(35)22(2)37-30-19-25-14-9-5-8-13-24(25)18-28(30)33(20-23-11-6-4-7-12-23)21-29(34)26-15-10-16-27(32)17-26/h4,6-7,10-12,15-19,22,29,34H,3,5,8-9,13-14,20-21H2,1-2H3/t22?,29-/m0/s1
InChIKeyYBCXBWHGYGRWSO-JKDDQTOVSA-N
MW522.09 g/mol
LogP6.68
Rot. Bonds10

About ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate

ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate (PubChem CID 18658932) has the molecular formula C31H36ClNO4 and a molecular weight of 522.09 g/mol. Its IUPAC name is ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
PubChem CID18658932
Molecular FormulaC31H36ClNO4
Molecular Weight522.09 g/mol
Exact Mass521.23
IUPAC Nameethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc2c(cc1N(Cc1ccccc1)C[C@H](O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C31H36ClNO4/c1-3-36-31(35)22(2)37-30-19-25-14-9-5-8-13-24(25)18-28(30)33(20-23-11-6-4-7-12-23)21-29(34)26-15-10-16-27(32)17-26/h4,6-7,10-12,15-19,22,29,34H,3,5,8-9,13-14,20-21H2,1-2H3/t22?,29-/m0/s1
InChIKeyYBCXBWHGYGRWSO-JKDDQTOVSA-N
XLogP6.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate (CID 18658932) is ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate is CCOC(=O)C(C)Oc1cc2c(cc1N(Cc1ccccc1)C[C@H](O)c1cccc(Cl)c1)CCCCC2.
What is the InChIKey of ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
The InChIKey is YBCXBWHGYGRWSO-JKDDQTOVSA-N. The full InChI is InChI=1S/C31H36ClNO4/c1-3-36-31(35)22(2)37-30-19-25-14-9-5-8-13-24(25)18-28(30)33(20-23-11-6-4-7-12-23)21-29(34)26-15-10-16-27(32)17-26/h4,6-7,10-12,15-19,22,29,34H,3,5,8-9,13-14,20-21H2,1-2H3/t22?,29-/m0/s1.
What are the key properties of ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate has a molecular weight of 522.09 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[benzyl-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate is sourced from PubChem (CID 18658932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).