[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone

C30H30O4 — CID 44551966

IUPAC[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone
SMILESC=CCCC1=Cc2cc(OC)c(OC)cc2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H30O4/c1-5-6-10-22-17-23-18-26(33-3)27(34-4)19-25(23)29(30(31)21-11-8-7-9-12-21)28(22)20-13-15-24(32-2)16-14-20/h5,7-9,11-19,28-29H,1,6,10H2,2-4H3/t28-,29-/m1/s1
InChIKeyBGOQXPCWHYRWFM-FQLXRVMXSA-N
MW454.57 g/mol
LogP6.83
Rot. Bonds9

About [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone

[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone (PubChem CID 44551966) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone
PubChem CID44551966
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Name[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone
SMILESC=CCCC1=Cc2cc(OC)c(OC)cc2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H30O4/c1-5-6-10-22-17-23-18-26(33-3)27(34-4)19-25(23)29(30(31)21-11-8-7-9-12-21)28(22)20-13-15-24(32-2)16-14-20/h5,7-9,11-19,28-29H,1,6,10H2,2-4H3/t28-,29-/m1/s1
InChIKeyBGOQXPCWHYRWFM-FQLXRVMXSA-N
XLogP6.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
The IUPAC name of [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone (CID 44551966) is [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone is C=CCCC1=Cc2cc(OC)c(OC)cc2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
The InChIKey is BGOQXPCWHYRWFM-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H30O4/c1-5-6-10-22-17-23-18-26(33-3)27(34-4)19-25(23)29(30(31)21-11-8-7-9-12-21)28(22)20-13-15-24(32-2)16-14-20/h5,7-9,11-19,28-29H,1,6,10H2,2-4H3/t28-,29-/m1/s1.
What are the key properties of [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone?
[(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone has a molecular weight of 454.57 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-but-3-enyl-6,7-dimethoxy-2-(4-methoxyphenyl)-1,2-dihydronaphthalen-1-yl]-phenylmethanone is sourced from PubChem (CID 44551966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).