N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide

C22H19Cl2N3O4 — CID 119025613

IUPACN-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)
InChIKeyULXKYEOCXYPCJV-UHFFFAOYSA-N
MW460.32 g/mol
LogP6.00
Rot. Bonds6

About N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide

N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide (PubChem CID 119025613) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
PubChem CID119025613
Molecular FormulaC22H19Cl2N3O4
Molecular Weight460.32 g/mol
Exact Mass459.08
IUPAC NameN-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)
InChIKeyULXKYEOCXYPCJV-UHFFFAOYSA-N
XLogP6.00
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The IUPAC name of N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide (CID 119025613) is N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide.
What is the SMILES notation for N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The canonical SMILES for N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1.
What is the InChIKey of N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The InChIKey is ULXKYEOCXYPCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30).
What are the key properties of N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide has a molecular weight of 460.32 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide is sourced from PubChem (CID 119025613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).