ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate

C36H30NO4P — CID 172907473

IUPACethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)Oc2cc(O)ccc2C1c1ccccc1
InChIInChI=1S/C36H30NO4P/c1-2-40-36(39)34-33(26-15-7-3-8-16-26)31-24-23-27(38)25-32(31)41-35(34)37-42(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-25,33,38H,2H2,1H3
InChIKeyVDWXMIYOISGARW-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.87
Rot. Bonds7

About ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate

ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate (PubChem CID 172907473) has the molecular formula C36H30NO4P and a molecular weight of 571.61 g/mol. Its IUPAC name is ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate
PubChem CID172907473
Molecular FormulaC36H30NO4P
Molecular Weight571.61 g/mol
Exact Mass571.19
IUPAC Nameethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)Oc2cc(O)ccc2C1c1ccccc1
InChIInChI=1S/C36H30NO4P/c1-2-40-36(39)34-33(26-15-7-3-8-16-26)31-24-23-27(38)25-32(31)41-35(34)37-42(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-25,33,38H,2H2,1H3
InChIKeyVDWXMIYOISGARW-UHFFFAOYSA-N
XLogP6.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carboxylate
CID 3326186
ethyl 7-hydroxy-2-methyl-4-quinolin-3-yl-4H-chromene-3-carboxylate
CID 143807462
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226206
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
(2-hydroxy-3-iodopropyl) 3-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 163695863
9-amino-9H-xanthen-3-ol
CID 10443193
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate
CID 134873267
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate (CID 172907473) is ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)Oc2cc(O)ccc2C1c1ccccc1.
What is the InChIKey of ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate?
The InChIKey is VDWXMIYOISGARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30NO4P/c1-2-40-36(39)34-33(26-15-7-3-8-16-26)31-24-23-27(38)25-32(31)41-35(34)37-42(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-25,33,38H,2H2,1H3.
What are the key properties of ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate?
ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate is sourced from PubChem (CID 172907473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).