6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid

C47H42FNO7 — CID 165052810

IUPAC6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
SMILESNc1cc(F)ccc1CC(=O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1.O=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C27H24FNO3.C20H18O4/c28-22-10-9-21(26(29)16-22)14-23(30)11-8-18-4-6-19(7-5-18)17-32-24-12-13-25-20(15-24)2-1-3-27(25)31;21-19-3-1-2-16-12-17(9-10-18(16)19)24-13-15-6-4-14(5-7-15)8-11-20(22)23/h4-13,15-16H,1-3,14,17,29H2;4-12H,1-3,13H2,(H,22,23)/b2*11-8+
InChIKeyPXYOUKNPFRKJHT-HWKWQWKKSA-N
MW751.85 g/mol
LogP9.21
Rot. Bonds12

About 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid

6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 165052810) has the molecular formula C47H42FNO7 and a molecular weight of 751.85 g/mol. Its IUPAC name is 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
PubChem CID165052810
Molecular FormulaC47H42FNO7
Molecular Weight751.85 g/mol
Exact Mass751.29
IUPAC Name6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
SMILESNc1cc(F)ccc1CC(=O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1.O=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C27H24FNO3.C20H18O4/c28-22-10-9-21(26(29)16-22)14-23(30)11-8-18-4-6-19(7-5-18)17-32-24-12-13-25-20(15-24)2-1-3-27(25)31;21-19-3-1-2-16-12-17(9-10-18(16)19)24-13-15-6-4-14(5-7-15)8-11-20(22)23/h4-13,15-16H,1-3,14,17,29H2;4-12H,1-3,13H2,(H,22,23)/b2*11-8+
InChIKeyPXYOUKNPFRKJHT-HWKWQWKKSA-N
XLogP9.21
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.85
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid (CID 165052810) is 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid is Nc1cc(F)ccc1CC(=O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1.O=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCCC3=O)cc1.
What is the InChIKey of 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is PXYOUKNPFRKJHT-HWKWQWKKSA-N. The full InChI is InChI=1S/C27H24FNO3.C20H18O4/c28-22-10-9-21(26(29)16-22)14-23(30)11-8-18-4-6-19(7-5-18)17-32-24-12-13-25-20(15-24)2-1-3-27(25)31;21-19-3-1-2-16-12-17(9-10-18(16)19)24-13-15-6-4-14(5-7-15)8-11-20(22)23/h4-13,15-16H,1-3,14,17,29H2;4-12H,1-3,13H2,(H,22,23)/b2*11-8+.
What are the key properties of 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid?
6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 751.85 g/mol, XLogP of 9.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]phenyl]methoxy]-3,4-dihydro-2H-naphthalen-1-one;(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 165052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).