(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile

C27H23NO2 — CID 102042103

IUPAC(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
SMILESCOc1ccc(/C=C\[C@@H]2COC[C@H]3c4ccccc4-c4ccccc4[C@@]23C#N)cc1
InChIInChI=1S/C27H23NO2/c1-29-21-14-11-19(12-15-21)10-13-20-16-30-17-26-24-8-3-2-6-22(24)23-7-4-5-9-25(23)27(20,26)18-28/h2-15,20,26H,16-17H2,1H3/b13-10-/t20-,26+,27-/m1/s1
InChIKeyHNJURIQEVPGTMJ-AUJYTSHPSA-N
MW393.49 g/mol
LogP5.58
Rot. Bonds3

About (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile

(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile (PubChem CID 102042103) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile.

Molecular Properties

Compound Name(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
PubChem CID102042103
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
SMILESCOc1ccc(/C=C\[C@@H]2COC[C@H]3c4ccccc4-c4ccccc4[C@@]23C#N)cc1
InChIInChI=1S/C27H23NO2/c1-29-21-14-11-19(12-15-21)10-13-20-16-30-17-26-24-8-3-2-6-22(24)23-7-4-5-9-25(23)27(20,26)18-28/h2-15,20,26H,16-17H2,1H3/b13-10-/t20-,26+,27-/m1/s1
InChIKeyHNJURIQEVPGTMJ-AUJYTSHPSA-N
XLogP5.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
CID 102042104
(3S,4R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]oxolane-3,4-diol
CID 102309158
9H-fluoren-9-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872542
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
(1R,14R,15S,16R)-16-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-15-methyl-20-oxapentacyclo[12.7.0.01,16.02,7.08,13]henicosa-2,4,6,8,10,12-hexaen-21-one
CID 177384839
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
CID 139197794
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-oxathiane
CID 11021774
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]acetonitrile
CID 170560531
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
The IUPAC name of (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile (CID 102042103) is (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile.
What is the SMILES notation for (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
The canonical SMILES for (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile is COc1ccc(/C=C\[C@@H]2COC[C@H]3c4ccccc4-c4ccccc4[C@@]23C#N)cc1.
What is the InChIKey of (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
The InChIKey is HNJURIQEVPGTMJ-AUJYTSHPSA-N. The full InChI is InChI=1S/C27H23NO2/c1-29-21-14-11-19(12-15-21)10-13-20-16-30-17-26-24-8-3-2-6-22(24)23-7-4-5-9-25(23)27(20,26)18-28/h2-15,20,26H,16-17H2,1H3/b13-10-/t20-,26+,27-/m1/s1.
What are the key properties of (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile is sourced from PubChem (CID 102042103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).