1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea

C19H19N3O3 — CID 10088435

IUPAC1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C19H19N3O3/c1-19(2)17(23)16(14-10-12(11-20)8-9-15(14)25-19)22-18(24)21-13-6-4-3-5-7-13/h3-10,16-17,23H,1-2H3,(H2,21,22,24)/t16-,17-/m1/s1
InChIKeyWQKPRDCCTXPCNO-IAGOWNOFSA-N
MW337.38 g/mol
LogP2.95
Rot. Bonds2

About 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea

1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea (PubChem CID 10088435) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea
PubChem CID10088435
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C19H19N3O3/c1-19(2)17(23)16(14-10-12(11-20)8-9-15(14)25-19)22-18(24)21-13-6-4-3-5-7-13/h3-10,16-17,23H,1-2H3,(H2,21,22,24)/t16-,17-/m1/s1
InChIKeyWQKPRDCCTXPCNO-IAGOWNOFSA-N
XLogP2.95
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea?
The IUPAC name of 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea (CID 10088435) is 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea?
The canonical SMILES for 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccc2)[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea?
The InChIKey is WQKPRDCCTXPCNO-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(2)17(23)16(14-10-12(11-20)8-9-15(14)25-19)22-18(24)21-13-6-4-3-5-7-13/h3-10,16-17,23H,1-2H3,(H2,21,22,24)/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea?
1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea has a molecular weight of 337.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea is sourced from PubChem (CID 10088435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).