tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate

C26H30N2O6 — CID 54679207

IUPACtert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate
SMILESCCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H30N2O6/c1-5-18(22-23(30)19-11-6-7-12-20(19)33-24(22)31)16-9-8-10-17(15-16)28-21(29)13-14-27-25(32)34-26(2,3)4/h6-12,15,18,30H,5,13-14H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyPWUTZXKQUJYDMG-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate (PubChem CID 54679207) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate
PubChem CID54679207
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nametert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate
SMILESCCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H30N2O6/c1-5-18(22-23(30)19-11-6-7-12-20(19)33-24(22)31)16-9-8-10-17(15-16)28-21(29)13-14-27-25(32)34-26(2,3)4/h6-12,15,18,30H,5,13-14H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyPWUTZXKQUJYDMG-UHFFFAOYSA-N
XLogP4.89
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate (CID 54679207) is tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate is CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is PWUTZXKQUJYDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-5-18(22-23(30)19-11-6-7-12-20(19)33-24(22)31)16-9-8-10-17(15-16)28-21(29)13-14-27-25(32)34-26(2,3)4/h6-12,15,18,30H,5,13-14H2,1-4H3,(H,27,32)(H,28,29).
What are the key properties of tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 466.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 54679207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).