(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C19H17IN2O4 — CID 126143250

IUPAC(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1c(I)cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C19H17IN2O4/c1-3-25-18-14(20)6-10(7-16(18)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3/t17-/m0/s1
InChIKeyUGHYYKVVWMAUMM-KRWDZBQOSA-N
MW464.26 g/mol
LogP3.62
Rot. Bonds4

About (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126143250) has the molecular formula C19H17IN2O4 and a molecular weight of 464.26 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126143250
Molecular FormulaC19H17IN2O4
Molecular Weight464.26 g/mol
Exact Mass464.02
IUPAC Name(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1c(I)cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C19H17IN2O4/c1-3-25-18-14(20)6-10(7-16(18)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3/t17-/m0/s1
InChIKeyUGHYYKVVWMAUMM-KRWDZBQOSA-N
XLogP3.62
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316
(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138517
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
(4S)-2-amino-4-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137224
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 126143250) is (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1c(I)cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC.
What is the InChIKey of (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is UGHYYKVVWMAUMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17IN2O4/c1-3-25-18-14(20)6-10(7-16(18)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 464.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126143250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).