2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid

C25H27FN2O5 — CID 18938858

IUPAC2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid
SMILESCC1(C)Oc2ccccc2C(N(Cc2ccc(CNCC(=O)O)o2)c2ccc(F)cc2)C1O
InChIInChI=1S/C25H27FN2O5/c1-25(2)24(31)23(20-5-3-4-6-21(20)33-25)28(17-9-7-16(26)8-10-17)15-19-12-11-18(32-19)13-27-14-22(29)30/h3-12,23-24,27,31H,13-15H2,1-2H3,(H,29,30)
InChIKeyCHCYNZFEPYHIEC-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.87
Rot. Bonds8

About 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid

2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid (PubChem CID 18938858) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid
PubChem CID18938858
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid
SMILESCC1(C)Oc2ccccc2C(N(Cc2ccc(CNCC(=O)O)o2)c2ccc(F)cc2)C1O
InChIInChI=1S/C25H27FN2O5/c1-25(2)24(31)23(20-5-3-4-6-21(20)33-25)28(17-9-7-16(26)8-10-17)15-19-12-11-18(32-19)13-27-14-22(29)30/h3-12,23-24,27,31H,13-15H2,1-2H3,(H,29,30)
InChIKeyCHCYNZFEPYHIEC-UHFFFAOYSA-N
XLogP3.87
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid?
The IUPAC name of 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) is 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid is CC1(C)Oc2ccccc2C(N(Cc2ccc(CNCC(=O)O)o2)c2ccc(F)cc2)C1O.
What is the InChIKey of 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid?
The InChIKey is CHCYNZFEPYHIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-25(2)24(31)23(20-5-3-4-6-21(20)33-25)28(17-9-7-16(26)8-10-17)15-19-12-11-18(32-19)13-27-14-22(29)30/h3-12,23-24,27,31H,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid?
2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)methyl]furan-2-yl]methylamino]acetic acid is sourced from PubChem (CID 18938858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).