ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate

C34H36N2O5 — CID 175232302

IUPACethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCCOC(=O)C(C)C1=CC=CC(c2ccc([N+](=O)[O-])cc2)(c2cccc3c2CCN(Cc2ccc(OC)cc2)C3)C1
InChIInChI=1S/C34H36N2O5/c1-4-41-33(37)24(2)26-8-6-19-34(21-26,28-12-14-29(15-13-28)36(38)39)32-9-5-7-27-23-35(20-18-31(27)32)22-25-10-16-30(40-3)17-11-25/h5-17,19,24H,4,18,20-23H2,1-3H3
InChIKeyYOAAUTONKVRNRY-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.53
Rot. Bonds9

About ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate

ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate (PubChem CID 175232302) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate
PubChem CID175232302
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Nameethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCCOC(=O)C(C)C1=CC=CC(c2ccc([N+](=O)[O-])cc2)(c2cccc3c2CCN(Cc2ccc(OC)cc2)C3)C1
InChIInChI=1S/C34H36N2O5/c1-4-41-33(37)24(2)26-8-6-19-34(21-26,28-12-14-29(15-13-28)36(38)39)32-9-5-7-27-23-35(20-18-31(27)32)22-25-10-16-30(40-3)17-11-25/h5-17,19,24H,4,18,20-23H2,1-3H3
InChIKeyYOAAUTONKVRNRY-UHFFFAOYSA-N
XLogP6.53
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate?
The IUPAC name of ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate (CID 175232302) is ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate is CCOC(=O)C(C)C1=CC=CC(c2ccc([N+](=O)[O-])cc2)(c2cccc3c2CCN(Cc2ccc(OC)cc2)C3)C1.
What is the InChIKey of ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate?
The InChIKey is YOAAUTONKVRNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-4-41-33(37)24(2)26-8-6-19-34(21-26,28-12-14-29(15-13-28)36(38)39)32-9-5-7-27-23-35(20-18-31(27)32)22-25-10-16-30(40-3)17-11-25/h5-17,19,24H,4,18,20-23H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate?
ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate has a molecular weight of 552.67 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate is sourced from PubChem (CID 175232302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).