4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C37H34N4O7 — CID 132529468

IUPAC4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCCN(CC)c1ccc2c(c1)OC(=C(C#N)C#N)C=C2C(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C37H34N4O7/c1-4-41(5-2)24-14-15-29-30(17-33(23(19-38)20-39)48-34(29)16-24)22(3)47-35(42)18-32(36(43)44)40-37(45)46-21-31-27-12-8-6-10-25(27)26-11-7-9-13-28(26)31/h6-17,22,31-32H,4-5,18,21H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyJZPPJGHGXPMSPS-UHFFFAOYSA-N
MW646.70 g/mol
LogP5.92
Rot. Bonds11

About 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 132529468) has the molecular formula C37H34N4O7 and a molecular weight of 646.70 g/mol. Its IUPAC name is 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID132529468
Molecular FormulaC37H34N4O7
Molecular Weight646.70 g/mol
Exact Mass646.24
IUPAC Name4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCCN(CC)c1ccc2c(c1)OC(=C(C#N)C#N)C=C2C(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C37H34N4O7/c1-4-41(5-2)24-14-15-29-30(17-33(23(19-38)20-39)48-34(29)16-24)22(3)47-35(42)18-32(36(43)44)40-37(45)46-21-31-27-12-8-6-10-25(27)26-11-7-9-13-28(26)31/h6-17,22,31-32H,4-5,18,21H2,1-3H3,(H,40,45)(H,43,44)
InChIKeyJZPPJGHGXPMSPS-UHFFFAOYSA-N
XLogP5.92
TPSA161.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 146012852
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170883272
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 132529468) is 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is CCN(CC)c1ccc2c(c1)OC(=C(C#N)C#N)C=C2C(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is JZPPJGHGXPMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O7/c1-4-41(5-2)24-14-15-29-30(17-33(23(19-38)20-39)48-34(29)16-24)22(3)47-35(42)18-32(36(43)44)40-37(45)46-21-31-27-12-8-6-10-25(27)26-11-7-9-13-28(26)31/h6-17,22,31-32H,4-5,18,21H2,1-3H3,(H,40,45)(H,43,44).
What are the key properties of 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 646.70 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 132529468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).