(4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate

C30H27F2N3O5 — CID 66611270

IUPAC(4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate
SMILESCn1cc(-c2cc(OCc3ccc(F)cc3)c(C(=O)OCc3ccc(F)cc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C30H27F2N3O5/c1-34-17-22(16-33-34)25-15-28(39-18-20-2-6-23(31)7-3-20)27(14-26(25)29(36)35-10-12-38-13-11-35)30(37)40-19-21-4-8-24(32)9-5-21/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyRFMKMPYRVYYKGB-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.77
Rot. Bonds8

About (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate

(4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate (PubChem CID 66611270) has the molecular formula C30H27F2N3O5 and a molecular weight of 547.56 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate
PubChem CID66611270
Molecular FormulaC30H27F2N3O5
Molecular Weight547.56 g/mol
Exact Mass547.19
IUPAC Name(4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate
SMILESCn1cc(-c2cc(OCc3ccc(F)cc3)c(C(=O)OCc3ccc(F)cc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C30H27F2N3O5/c1-34-17-22(16-33-34)25-15-28(39-18-20-2-6-23(31)7-3-20)27(14-26(25)29(36)35-10-12-38-13-11-35)30(37)40-19-21-4-8-24(32)9-5-21/h2-9,14-17H,10-13,18-19H2,1H3
InChIKeyRFMKMPYRVYYKGB-UHFFFAOYSA-N
XLogP4.77
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate?
The IUPAC name of (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate (CID 66611270) is (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate is Cn1cc(-c2cc(OCc3ccc(F)cc3)c(C(=O)OCc3ccc(F)cc3)cc2C(=O)N2CCOCC2)cn1.
What is the InChIKey of (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate?
The InChIKey is RFMKMPYRVYYKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O5/c1-34-17-22(16-33-34)25-15-28(39-18-20-2-6-23(31)7-3-20)27(14-26(25)29(36)35-10-12-38-13-11-35)30(37)40-19-21-4-8-24(32)9-5-21/h2-9,14-17H,10-13,18-19H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate?
(4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate has a molecular weight of 547.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)benzoate is sourced from PubChem (CID 66611270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).