N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide

C25H23FN2O5 — CID 25417155

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5/c1-31-23-14-16(25(30)28-20-12-13-32-21-5-3-2-4-19(20)21)6-11-22(23)33-15-24(29)27-18-9-7-17(26)8-10-18/h2-11,14,20H,12-13,15H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
InChIKeyYQJCGOSZHGBIBN-FQEVSTJZSA-N
MW450.47 g/mol
LogP4.11
Rot. Bonds7

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide (PubChem CID 25417155) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
PubChem CID25417155
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5/c1-31-23-14-16(25(30)28-20-12-13-32-21-5-3-2-4-19(20)21)6-11-22(23)33-15-24(29)27-18-9-7-17(26)8-10-18/h2-11,14,20H,12-13,15H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
InChIKeyYQJCGOSZHGBIBN-FQEVSTJZSA-N
XLogP4.11
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 25417152
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2098259
4-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397810
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323
3-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxybenzamide
CID 8819799
4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4879241
N-benzyl-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 4798347
N-(3,4-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 8744099
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxybenzamide
CID 26238768
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 39958855
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 8839619
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-fluoro-4-methylbenzamide
CID 9091658

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide (CID 25417155) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
The InChIKey is YQJCGOSZHGBIBN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-31-23-14-16(25(30)28-20-12-13-32-21-5-3-2-4-19(20)21)6-11-22(23)33-15-24(29)27-18-9-7-17(26)8-10-18/h2-11,14,20H,12-13,15H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide has a molecular weight of 450.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide is sourced from PubChem (CID 25417155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).