(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

C18H16ClFN2O4 — CID 9085828

IUPAC(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(COc1ccccc1F)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H16ClFN2O4/c19-13-5-6-15-11(8-13)7-12(9-25-15)18(24)22-21-17(23)10-26-16-4-2-1-3-14(16)20/h1-6,8,12H,7,9-10H2,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyJFAXERJPDIXMNA-LBPRGKRZSA-N
MW378.79 g/mol
LogP2.26
Rot. Bonds4

About (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 9085828) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID9085828
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(COc1ccccc1F)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H16ClFN2O4/c19-13-5-6-15-11(8-13)7-12(9-25-15)18(24)22-21-17(23)10-26-16-4-2-1-3-14(16)20/h1-6,8,12H,7,9-10H2,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyJFAXERJPDIXMNA-LBPRGKRZSA-N
XLogP2.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373
(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086049
(3S)-6-chloro-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8969580
(3S)-6-chloro-N'-(furan-2-carbonyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086828
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9082991
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641242
6-chloro-N'-(3-methoxy-4-propoxybenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 46656679
6-chloro-N-(2-hydroxy-1-phenylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 110001475

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 9085828) is (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is O=C(COc1ccccc1F)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is JFAXERJPDIXMNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c19-13-5-6-15-11(8-13)7-12(9-25-15)18(24)22-21-17(23)10-26-16-4-2-1-3-14(16)20/h1-6,8,12H,7,9-10H2,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 378.79 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 9085828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).