ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate

C30H40N2O3 — CID 143426970

IUPACethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
SMILESCC.CCOC(=O)CC(c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3)cc1)c1nccn1C
InChIInChI=1S/C28H34N2O3.C2H6/c1-5-32-26(31)18-24(27-29-15-16-30(27)4)21-10-12-23(13-11-21)33-19-20-8-9-22-7-6-14-28(2,3)25(22)17-20;1-2/h8-13,15-17,24H,5-7,14,18-19H2,1-4H3;1-2H3
InChIKeyKKEFELVUWNXKFY-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.72
Rot. Bonds8

About ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate

ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate (PubChem CID 143426970) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
PubChem CID143426970
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Nameethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
SMILESCC.CCOC(=O)CC(c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3)cc1)c1nccn1C
InChIInChI=1S/C28H34N2O3.C2H6/c1-5-32-26(31)18-24(27-29-15-16-30(27)4)21-10-12-23(13-11-21)33-19-20-8-9-22-7-6-14-28(2,3)25(22)17-20;1-2/h8-13,15-17,24H,5-7,14,18-19H2,1-4H3;1-2H3
InChIKeyKKEFELVUWNXKFY-UHFFFAOYSA-N
XLogP6.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 162219875
CID 162219875
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68683820
3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68685482
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
CID 159413108
ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
CID 161408484
5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate
CID 161060192
ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate
CID 143426795
ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol
CID 159221629
(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-indol-2-ylmethoxy)phenyl]propanoic acid
CID 59218411
3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
CID 143640850
3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate?
The IUPAC name of ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate (CID 143426970) is ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate.
What is the SMILES notation for ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate?
The canonical SMILES for ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate is CC.CCOC(=O)CC(c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3)cc1)c1nccn1C.
What is the InChIKey of ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate?
The InChIKey is KKEFELVUWNXKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3.C2H6/c1-5-32-26(31)18-24(27-29-15-16-30(27)4)21-10-12-23(13-11-21)33-19-20-8-9-22-7-6-14-28(2,3)25(22)17-20;1-2/h8-13,15-17,24H,5-7,14,18-19H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate?
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate has a molecular weight of 476.66 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate is sourced from PubChem (CID 143426970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).