(E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate

C23H28FO3- — CID 22491055

IUPAC(E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate
SMILESC/C(=C(\F)C(=O)[O-])c1cc2c(cc1OCC1CC1)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C23H29FO3/c1-13(2)16-8-9-23(4,5)19-11-20(27-12-15-6-7-15)17(10-18(16)19)14(3)21(24)22(25)26/h8,10-11,13,15H,6-7,9,12H2,1-5H3,(H,25,26)/p-1/b21-14+
InChIKeySMXYTKPPGSJGRS-KGENOOAVSA-M
MW371.47 g/mol
LogP4.65
Rot. Bonds6

About (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate

(E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate (PubChem CID 22491055) has the molecular formula C23H28FO3- and a molecular weight of 371.47 g/mol. Its IUPAC name is (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate
PubChem CID22491055
Molecular FormulaC23H28FO3-
Molecular Weight371.47 g/mol
Exact Mass371.20
IUPAC Name(E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate
SMILESC/C(=C(\F)C(=O)[O-])c1cc2c(cc1OCC1CC1)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C23H29FO3/c1-13(2)16-8-9-23(4,5)19-11-20(27-12-15-6-7-15)17(10-18(16)19)14(3)21(24)22(25)26/h8,10-11,13,15H,6-7,9,12H2,1-5H3,(H,25,26)/p-1/b21-14+
InChIKeySMXYTKPPGSJGRS-KGENOOAVSA-M
XLogP4.65
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene
CID 22218311
1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone
CID 87970319
ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate
CID 22218240
ethyl (2E,4E,6E)-7-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
CID 86597850
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
CID 22558638
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
2-(cyclopropylmethoxy)-4-fluorobenzamide
CID 70194943
2-[4-(cyclopropylmethoxy)-3-(2-propan-2-ylphenyl)phenyl]-2-ethyl-4-methylpentanoic acid
CID 66940769
2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate?
The IUPAC name of (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate (CID 22491055) is (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate.
What is the SMILES notation for (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate?
The canonical SMILES for (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate is C/C(=C(\F)C(=O)[O-])c1cc2c(cc1OCC1CC1)C(C)(C)CC=C2C(C)C.
What is the InChIKey of (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate?
The InChIKey is SMXYTKPPGSJGRS-KGENOOAVSA-M. The full InChI is InChI=1S/C23H29FO3/c1-13(2)16-8-9-23(4,5)19-11-20(27-12-15-6-7-15)17(10-18(16)19)14(3)21(24)22(25)26/h8,10-11,13,15H,6-7,9,12H2,1-5H3,(H,25,26)/p-1/b21-14+.
What are the key properties of (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate?
(E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate has a molecular weight of 371.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-2-fluorobut-2-enoate is sourced from PubChem (CID 22491055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).