1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea

C22H16ClF2N3O3 — CID 10072122

IUPAC1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
SMILESO=C(Nc1ccc(Oc2cccc(Cl)c2)cn1)NC1C2COc3c(F)ccc(F)c3C21
InChIInChI=1S/C22H16ClF2N3O3/c23-11-2-1-3-12(8-11)31-13-4-7-17(26-9-13)27-22(29)28-20-14-10-30-21-16(25)6-5-15(24)19(21)18(14)20/h1-9,14,18,20H,10H2,(H2,26,27,28,29)
InChIKeyQRSLEIWZUJLMTI-UHFFFAOYSA-N
MW443.84 g/mol
LogP5.10
Rot. Bonds4

About 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea

1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (PubChem CID 10072122) has the molecular formula C22H16ClF2N3O3 and a molecular weight of 443.84 g/mol. Its IUPAC name is 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.

Molecular Properties

Compound Name1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
PubChem CID10072122
Molecular FormulaC22H16ClF2N3O3
Molecular Weight443.84 g/mol
Exact Mass443.08
IUPAC Name1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea
SMILESO=C(Nc1ccc(Oc2cccc(Cl)c2)cn1)NC1C2COc3c(F)ccc(F)c3C21
InChIInChI=1S/C22H16ClF2N3O3/c23-11-2-1-3-12(8-11)31-13-4-7-17(26-9-13)27-22(29)28-20-14-10-30-21-16(25)6-5-15(24)19(21)18(14)20/h1-9,14,18,20H,10H2,(H2,26,27,28,29)
InChIKeyQRSLEIWZUJLMTI-UHFFFAOYSA-N
XLogP5.10
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.84
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The IUPAC name of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea (CID 10072122) is 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea.
What is the SMILES notation for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The canonical SMILES for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is O=C(Nc1ccc(Oc2cccc(Cl)c2)cn1)NC1C2COc3c(F)ccc(F)c3C21.
What is the InChIKey of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
The InChIKey is QRSLEIWZUJLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O3/c23-11-2-1-3-12(8-11)31-13-4-7-17(26-9-13)27-22(29)28-20-14-10-30-21-16(25)6-5-15(24)19(21)18(14)20/h1-9,14,18,20H,10H2,(H2,26,27,28,29).
What are the key properties of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea?
1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea has a molecular weight of 443.84 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-3-(4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)urea is sourced from PubChem (CID 10072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).