2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C23H17BrN2O3 — CID 5079449

IUPAC2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2C1c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H17BrN2O3/c24-15-6-9-20(28-13-14-4-2-1-3-5-14)18(10-15)22-17-8-7-16(27)11-21(17)29-23(26)19(22)12-25/h1-11,22,27H,13,26H2
InChIKeyJVLVQKHHIPFLKQ-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.95
Rot. Bonds4

About 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 5079449) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID5079449
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2C1c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H17BrN2O3/c24-15-6-9-20(28-13-14-4-2-1-3-5-14)18(10-15)22-17-8-7-16(27)11-21(17)29-23(26)19(22)12-25/h1-11,22,27H,13,26H2
InChIKeyJVLVQKHHIPFLKQ-UHFFFAOYSA-N
XLogP4.95
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126129261
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126154100
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
(4R)-2-amino-4-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1003712
methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4767155
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate
CID 988843
2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 4766256

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 5079449) is 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2C1c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is JVLVQKHHIPFLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-15-6-9-20(28-13-14-4-2-1-3-5-14)18(10-15)22-17-8-7-16(27)11-21(17)29-23(26)19(22)12-25/h1-11,22,27H,13,26H2.
What are the key properties of 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 449.30 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 5079449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).