ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate

C27H30N2O5 — CID 10885064

IUPACethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C27H30N2O5/c1-4-32-23-16-13-19(17-24(23)33-5-2)25-21-9-7-8-10-22(21)26(30)29(28-25)20-14-11-18(12-15-20)27(31)34-6-3/h7-8,11-17,21-22H,4-6,9-10H2,1-3H3/t21-,22+/m0/s1
InChIKeyOVLZKANHBRXYRB-FCHUYYIVSA-N
MW462.55 g/mol
LogP4.99
Rot. Bonds8

About ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate

ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate (PubChem CID 10885064) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate
PubChem CID10885064
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nameethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C27H30N2O5/c1-4-32-23-16-13-19(17-24(23)33-5-2)25-21-9-7-8-10-22(21)26(30)29(28-25)20-14-11-18(12-15-20)27(31)34-6-3/h7-8,11-17,21-22H,4-6,9-10H2,1-3H3/t21-,22+/m0/s1
InChIKeyOVLZKANHBRXYRB-FCHUYYIVSA-N
XLogP4.99
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate?
The IUPAC name of ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate (CID 10885064) is ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate is CCOC(=O)c1ccc(N2N=C(c3ccc(OCC)c(OCC)c3)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate?
The InChIKey is OVLZKANHBRXYRB-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-4-32-23-16-13-19(17-24(23)33-5-2)25-21-9-7-8-10-22(21)26(30)29(28-25)20-14-11-18(12-15-20)27(31)34-6-3/h7-8,11-17,21-22H,4-6,9-10H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate?
ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate has a molecular weight of 462.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoate is sourced from PubChem (CID 10885064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).