benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate

C25H24N2O4 — CID 118597337

IUPACbenzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate
SMILESO=C(OCc1ccccc1)[C@H](CC1=CCC(O)(O)C=C1)N(C1=NC=C1)c1ccccc1
InChIInChI=1S/C25H24N2O4/c28-24(31-18-20-7-3-1-4-8-20)22(17-19-11-14-25(29,30)15-12-19)27(23-13-16-26-23)21-9-5-2-6-10-21/h1-14,16,22,29-30H,15,17-18H2/t22-/m0/s1
InChIKeyIRLFCBMCBMXBMN-QFIPXVFZSA-N
MW416.48 g/mol
LogP3.49
Rot. Bonds7

About benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate

benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate (PubChem CID 118597337) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate
PubChem CID118597337
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namebenzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate
SMILESO=C(OCc1ccccc1)[C@H](CC1=CCC(O)(O)C=C1)N(C1=NC=C1)c1ccccc1
InChIInChI=1S/C25H24N2O4/c28-24(31-18-20-7-3-1-4-8-20)22(17-19-11-14-25(29,30)15-12-19)27(23-13-16-26-23)21-9-5-2-6-10-21/h1-14,16,22,29-30H,15,17-18H2/t22-/m0/s1
InChIKeyIRLFCBMCBMXBMN-QFIPXVFZSA-N
XLogP3.49
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate (CID 118597337) is benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate is O=C(OCc1ccccc1)[C@H](CC1=CCC(O)(O)C=C1)N(C1=NC=C1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate?
The InChIKey is IRLFCBMCBMXBMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-24(31-18-20-7-3-1-4-8-20)22(17-19-11-14-25(29,30)15-12-19)27(23-13-16-26-23)21-9-5-2-6-10-21/h1-14,16,22,29-30H,15,17-18H2/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate?
benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate has a molecular weight of 416.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate is sourced from PubChem (CID 118597337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).