7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one

C20H19ClFNO5 — CID 118909811

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C=CC2N(CO)C(O)O
InChIInChI=1S/C20H19ClFNO5/c1-28-18-9-13-14(17(25)6-5-16(13)23(10-24)20(26)27)8-12(18)7-11-3-2-4-15(21)19(11)22/h2-6,8-9,16,20,24,26-27H,7,10H2,1H3
InChIKeyOUVDQKNQTBFIOA-UHFFFAOYSA-N
MW407.83 g/mol
LogP2.39
Rot. Bonds6

About 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one

7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one (PubChem CID 118909811) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one
PubChem CID118909811
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C=CC2N(CO)C(O)O
InChIInChI=1S/C20H19ClFNO5/c1-28-18-9-13-14(17(25)6-5-16(13)23(10-24)20(26)27)8-12(18)7-11-3-2-4-15(21)19(11)22/h2-6,8-9,16,20,24,26-27H,7,10H2,1H3
InChIKeyOUVDQKNQTBFIOA-UHFFFAOYSA-N
XLogP2.39
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one (CID 118909811) is 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one is COc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C=CC2N(CO)C(O)O.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one?
The InChIKey is OUVDQKNQTBFIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-28-18-9-13-14(17(25)6-5-16(13)23(10-24)20(26)27)8-12(18)7-11-3-2-4-15(21)19(11)22/h2-6,8-9,16,20,24,26-27H,7,10H2,1H3.
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one?
7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one has a molecular weight of 407.83 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one is sourced from PubChem (CID 118909811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).