[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate

C16H16ClNO3 — CID 163407053

IUPAC[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(N(C)C)cc(O)c2cc(Cl)ccc12
InChIInChI=1S/C16H16ClNO3/c1-9(2)16(20)21-15-11-6-5-10(17)7-12(11)14(19)8-13(15)18(3)4/h5-8,19H,1H2,2-4H3
InChIKeyUDQRVFPMUIBNMW-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.75
Rot. Bonds3

About [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate

[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 163407053) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID163407053
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(N(C)C)cc(O)c2cc(Cl)ccc12
InChIInChI=1S/C16H16ClNO3/c1-9(2)16(20)21-15-11-6-5-10(17)7-12(11)14(19)8-13(15)18(3)4/h5-8,19H,1H2,2-4H3
InChIKeyUDQRVFPMUIBNMW-UHFFFAOYSA-N
XLogP3.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887
[7-chloro-3-ethyl-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406554
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(2,6-dichloro-10-hydroxy-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406920
[7-chloro-4-(2-methylprop-2-enoyloxy)-3-phenylsulfanylnaphthalen-1-yl] 2-methylprop-2-enoate
CID 163406849
(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406985
(2,6-dichloro-10-methoxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406999
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate (CID 163407053) is [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(N(C)C)cc(O)c2cc(Cl)ccc12.
What is the InChIKey of [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is UDQRVFPMUIBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9(2)16(20)21-15-11-6-5-10(17)7-12(11)14(19)8-13(15)18(3)4/h5-8,19H,1H2,2-4H3.
What are the key properties of [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate?
[6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 305.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(dimethylamino)-4-hydroxynaphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163407053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).