4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol

C23H24FNO3 — CID 173313023

IUPAC4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCc1occc1CN(c1ccc(F)cc1)C1c2ccccc2OC(C)(C)C1O
InChIInChI=1S/C23H24FNO3/c1-15-16(12-13-27-15)14-25(18-10-8-17(24)9-11-18)21-19-6-4-5-7-20(19)28-23(2,3)22(21)26/h4-13,21-22,26H,14H2,1-3H3
InChIKeyJVLQBBLZKFGWBS-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.01
Rot. Bonds4

About 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol

4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 173313023) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID173313023
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCc1occc1CN(c1ccc(F)cc1)C1c2ccccc2OC(C)(C)C1O
InChIInChI=1S/C23H24FNO3/c1-15-16(12-13-27-15)14-25(18-10-8-17(24)9-11-18)21-19-6-4-5-7-20(19)28-23(2,3)22(21)26/h4-13,21-22,26H,14H2,1-3H3
InChIKeyJVLQBBLZKFGWBS-UHFFFAOYSA-N
XLogP5.01
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol with MolForge

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Related Compounds

(3R-trans)-4-[N-(2-Furanylmethyl)phenylamino]-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-carbonitrile
CID 10667126
1-(2-(3-(4-(4-Fluorophenyl)piperazin-1-yl)-2-hydroxypropoxy)phenyl)ethanone
CID 2968321
1-[2-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 73352714
1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57396306
3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]propan-1-one;hydrochloride
CID 57398098
1-[2-[3-[4-(2-Fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 16801157
(3R,4S)-4-[4-fluoro-N-[[5-(hydroxymethyl)furan-2-yl]methyl]anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18666840
2-[[5-[(4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)methyl]furan-2-yl]methylamino]acetic acid
CID 18666861
2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid
CID 18938858
1,1,1-Trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 24767888
1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
CID 57139366
1-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58044929

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 173313023) is 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol is Cc1occc1CN(c1ccc(F)cc1)C1c2ccccc2OC(C)(C)C1O.
What is the InChIKey of 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is JVLQBBLZKFGWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-15-16(12-13-27-15)14-25(18-10-8-17(24)9-11-18)21-19-6-4-5-7-20(19)28-23(2,3)22(21)26/h4-13,21-22,26H,14H2,1-3H3.
What are the key properties of 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 381.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-N-[(2-methylfuran-3-yl)methyl]anilino]-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 173313023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).