phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate

C24H26N2O5 — CID 88512522

IUPACphenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N/C=C/COCCC(=O)Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C24H26N2O5/c1-24(2)23(28)22(19-15-17(16-25)9-10-20(19)31-24)26-12-6-13-29-14-11-21(27)30-18-7-4-3-5-8-18/h3-10,12,15,22-23,26,28H,11,13-14H2,1-2H3/b12-6+/t22-,23+/m1/s1
InChIKeyFVASOINHTONTMQ-NPIYFEBWSA-N
MW422.48 g/mol
LogP3.25
Rot. Bonds8

About phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate

phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate (PubChem CID 88512522) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate.

Molecular Properties

Compound Namephenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate
PubChem CID88512522
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namephenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N/C=C/COCCC(=O)Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C24H26N2O5/c1-24(2)23(28)22(19-15-17(16-25)9-10-20(19)31-24)26-12-6-13-29-14-11-21(27)30-18-7-4-3-5-8-18/h3-10,12,15,22-23,26,28H,11,13-14H2,1-2H3/b12-6+/t22-,23+/m1/s1
InChIKeyFVASOINHTONTMQ-NPIYFEBWSA-N
XLogP3.25
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
CID 10385178
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 88512556
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
(3S,4R)-4-[[(E)-2-hexoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 88512546

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate?
The IUPAC name of phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate (CID 88512522) is phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate.
What is the SMILES notation for phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate?
The canonical SMILES for phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate is CC1(C)Oc2ccc(C#N)cc2[C@@H](N/C=C/COCCC(=O)Oc2ccccc2)[C@@H]1O.
What is the InChIKey of phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate?
The InChIKey is FVASOINHTONTMQ-NPIYFEBWSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-24(2)23(28)22(19-15-17(16-25)9-10-20(19)31-24)26-12-6-13-29-14-11-21(27)30-18-7-4-3-5-8-18/h3-10,12,15,22-23,26,28H,11,13-14H2,1-2H3/b12-6+/t22-,23+/m1/s1.
What are the key properties of phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate?
phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate has a molecular weight of 422.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(E)-3-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]prop-2-enoxy]propanoate is sourced from PubChem (CID 88512522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).