4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline

C28H20N2O3 — CID 2014534

IUPAC4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline
SMILESc1ccc(Nc2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc2)cc1
InChIInChI=1S/C28H20N2O3/c1-2-6-20(7-3-1)29-21-11-13-22(14-12-21)30-24-17-27(33-25-9-5-4-8-23(24)25)19-10-15-26-28(16-19)32-18-31-26/h1-17,29H,18H2/b30-24+
InChIKeyFIWROMBDCOMQEG-BGABXYSRSA-N
MW432.48 g/mol
LogP6.80
Rot. Bonds4

About 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline

4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline (PubChem CID 2014534) has the molecular formula C28H20N2O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline
PubChem CID2014534
Molecular FormulaC28H20N2O3
Molecular Weight432.48 g/mol
Exact Mass432.15
IUPAC Name4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline
SMILESc1ccc(Nc2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc2)cc1
InChIInChI=1S/C28H20N2O3/c1-2-6-20(7-3-1)29-21-11-13-22(14-12-21)30-24-17-27(33-25-9-5-4-8-23(24)25)19-10-15-26-28(16-19)32-18-31-26/h1-17,29H,18H2/b30-24+
InChIKeyFIWROMBDCOMQEG-BGABXYSRSA-N
XLogP6.80
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline (CID 2014534) is 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline is c1ccc(Nc2ccc(/N=c3\cc(-c4ccc5c(c4)OCO5)oc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline?
The InChIKey is FIWROMBDCOMQEG-BGABXYSRSA-N. The full InChI is InChI=1S/C28H20N2O3/c1-2-6-20(7-3-1)29-21-11-13-22(14-12-21)30-24-17-27(33-25-9-5-4-8-23(24)25)19-10-15-26-28(16-19)32-18-31-26/h1-17,29H,18H2/b30-24+.
What are the key properties of 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline?
4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline has a molecular weight of 432.48 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-yl)chromen-4-ylidene]amino]-N-phenylaniline is sourced from PubChem (CID 2014534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).